REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wb5_1_B DATA FIRST_RESID 803 DATA SEQUENCE SFKYESAVQY RPAPDSYLNP CPQAGRIVKE TYTGINGTKS LNVYLPYGYD DATA SEQUENCE PNKKYNIFYL MHGGGENENT IFSNDVKLQN ILDHAIMNGE LEPLIVVTPT DATA SEQUENCE FNGGNCTAQN FYQEFRQNVI PFVESKYSTY AESTTPQGIA ASRMHRGFGG DATA SEQUENCE FAMGGLTTWY VMVNCLDYVA YFMPLSGDYW YGNSPQDKAN SIAEAINRSG DATA SEQUENCE LSKREYFVFA ATGSEDIAYA NMNPQIEAMK ALPHFDYTSD FSKGNFYFLV DATA SEQUENCE APGATHWWGY VRHYIYDALP YFFHELEHHH HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 803 S HA 0.000 nan 4.470 nan 0.000 0.327 803 S C 0.000 174.600 174.600 -0.000 0.000 1.055 803 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 803 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 804 F N 4.972 124.842 119.950 -0.132 0.000 2.456 804 F HA 0.630 5.157 4.527 -0.001 0.000 0.358 804 F C -0.010 175.673 175.800 -0.195 0.000 1.095 804 F CA 0.269 58.128 58.000 -0.236 0.000 1.216 804 F CB 0.497 39.228 39.000 -0.449 0.000 1.125 804 F HN 0.317 nan 8.300 nan 0.000 0.549 805 K N 6.419 126.125 120.400 -1.157 0.000 2.397 805 K HA 0.208 4.527 4.320 -0.001 0.000 0.253 805 K C -1.345 174.462 176.600 -1.322 0.000 0.932 805 K CA -0.750 54.977 56.287 -0.933 0.000 0.795 805 K CB 1.471 33.724 32.500 -0.411 0.000 1.159 805 K HN 0.520 nan 8.250 nan 0.000 0.424 806 Y N 1.449 121.208 120.300 -0.902 0.000 2.610 806 Y HA -0.004 4.546 4.550 -0.001 0.000 0.332 806 Y C 1.096 176.837 175.900 -0.265 0.000 1.201 806 Y CA 0.640 58.401 58.100 -0.565 0.000 1.465 806 Y CB 0.427 38.783 38.460 -0.174 0.000 1.283 806 Y HN 0.384 nan 8.280 nan 0.000 0.563 807 E N 0.324 120.584 120.200 0.100 0.000 2.227 807 E HA 0.231 4.581 4.350 -0.001 0.000 0.268 807 E C 0.337 176.955 176.600 0.030 0.000 0.990 807 E CA -0.098 56.337 56.400 0.060 0.000 0.856 807 E CB 1.356 31.086 29.700 0.050 0.000 1.159 807 E HN 0.672 nan 8.360 nan 0.000 0.401 808 S N 0.207 115.888 115.700 -0.031 0.000 2.478 808 S HA 0.133 4.602 4.470 -0.001 0.000 0.222 808 S C 0.907 175.406 174.600 -0.168 0.000 1.008 808 S CA 0.143 58.295 58.200 -0.080 0.000 0.928 808 S CB 0.364 63.556 63.200 -0.013 0.000 0.781 808 S HN 0.455 nan 8.310 nan 0.000 0.518 809 A N 1.323 124.063 122.820 -0.134 0.000 3.370 809 A HA 0.632 4.951 4.320 -0.001 0.000 0.295 809 A C -0.222 177.320 177.584 -0.071 0.000 1.030 809 A CA -0.486 51.502 52.037 -0.082 0.000 0.883 809 A CB 0.375 19.447 19.000 0.119 0.000 1.191 809 A HN 0.372 nan 8.150 nan 0.000 0.507 810 V N 1.649 121.386 119.914 -0.296 0.000 2.788 810 V HA 0.113 4.233 4.120 -0.001 0.000 0.307 810 V C -0.140 175.995 176.094 0.069 0.000 1.069 810 V CA 0.652 62.888 62.300 -0.107 0.000 1.173 810 V CB 0.880 32.574 31.823 -0.216 0.000 0.925 810 V HN 0.754 nan 8.190 nan 0.000 0.492 811 Q N 4.383 124.230 119.800 0.078 0.000 2.226 811 Q HA 0.278 4.617 4.340 -0.001 0.000 0.256 811 Q C -0.713 175.367 176.000 0.133 0.000 0.962 811 Q CA -0.642 55.228 55.803 0.111 0.000 0.887 811 Q CB 1.678 30.462 28.738 0.076 0.000 1.282 811 Q HN 0.806 nan 8.270 nan 0.000 0.449 812 Y N 1.679 122.000 120.300 0.036 0.000 2.620 812 Y HA 0.072 4.622 4.550 -0.001 0.000 0.330 812 Y C -0.261 175.676 175.900 0.062 0.000 1.186 812 Y CA 0.661 58.795 58.100 0.056 0.000 1.467 812 Y CB 0.447 38.925 38.460 0.030 0.000 1.262 812 Y HN 0.511 nan 8.280 nan 0.000 0.550 813 R N 8.400 128.538 120.500 -0.603 0.000 2.518 813 R HA 0.383 4.723 4.340 -0.001 0.000 0.287 813 R C -3.162 172.790 176.300 -0.579 0.000 1.135 813 R CA -2.004 53.771 56.100 -0.543 0.000 0.967 813 R CB 1.645 31.834 30.300 -0.186 0.000 1.212 813 R HN 0.438 nan 8.270 nan 0.000 0.422 814 P HA 0.093 nan 4.420 nan 0.000 0.272 814 P C -0.535 176.548 177.300 -0.362 0.000 1.223 814 P CA -0.194 62.504 63.100 -0.671 0.000 0.784 814 P CB 0.858 32.041 31.700 -0.861 0.000 0.923 815 A N 4.114 126.746 122.820 -0.315 0.000 2.483 815 A HA 0.309 4.628 4.320 -0.001 0.000 0.238 815 A C -1.965 175.277 177.584 -0.570 0.000 1.070 815 A CA -0.852 50.701 52.037 -0.807 0.000 0.770 815 A CB -1.672 16.750 19.000 -0.963 0.000 1.008 815 A HN 0.428 nan 8.150 nan 0.000 0.497 816 P HA 0.017 nan 4.420 nan 0.000 0.267 816 P C 0.041 177.195 177.300 -0.243 0.000 1.201 816 P CA -0.046 62.799 63.100 -0.424 0.000 0.775 816 P CB 0.442 31.875 31.700 -0.445 0.000 0.854 817 D N 0.475 120.793 120.400 -0.136 0.000 2.149 817 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 817 D C 1.821 178.098 176.300 -0.038 0.000 0.990 817 D CA 1.883 55.843 54.000 -0.066 0.000 0.839 817 D CB -0.623 40.148 40.800 -0.048 0.000 0.948 817 D HN 0.427 nan 8.370 nan 0.000 0.460 818 S N -0.257 115.417 115.700 -0.043 0.000 2.442 818 S HA -0.202 4.268 4.470 -0.001 0.000 0.236 818 S C 1.867 176.396 174.600 -0.118 0.000 1.007 818 S CA 0.531 58.694 58.200 -0.061 0.000 0.965 818 S CB -0.623 62.533 63.200 -0.074 0.000 0.773 818 S HN 0.197 nan 8.310 nan 0.000 0.504 819 Y N 1.671 121.773 120.300 -0.330 0.000 2.571 819 Y HA 0.297 4.847 4.550 -0.001 0.000 0.294 819 Y C 1.845 177.718 175.900 -0.044 0.000 1.141 819 Y CA -0.407 57.521 58.100 -0.287 0.000 1.308 819 Y CB -0.556 37.745 38.460 -0.266 0.000 1.002 819 Y HN 0.300 nan 8.280 nan 0.000 0.551 820 L N -0.554 120.712 121.223 0.073 0.000 2.492 820 L HA -0.012 4.327 4.340 -0.001 0.000 0.223 820 L C 0.258 177.151 176.870 0.039 0.000 1.132 820 L CA 0.171 55.029 54.840 0.031 0.000 0.850 820 L CB -0.275 41.781 42.059 -0.005 0.000 0.966 820 L HN 0.054 nan 8.230 nan 0.000 0.454 821 N N 0.020 118.764 118.700 0.073 0.000 2.489 821 N HA 0.306 5.045 4.740 -0.001 0.000 0.284 821 N C -2.437 173.155 175.510 0.135 0.000 1.158 821 N CA -1.787 51.308 53.050 0.076 0.000 0.965 821 N CB 0.483 39.001 38.487 0.052 0.000 1.195 821 N HN -0.259 nan 8.380 nan 0.000 0.506 822 P HA -0.011 nan 4.420 nan 0.000 0.265 822 P C -0.197 177.054 177.300 -0.082 0.000 1.193 822 P CA -0.091 62.983 63.100 -0.043 0.000 0.765 822 P CB 0.422 32.090 31.700 -0.052 0.000 0.823 823 C N 6.685 125.769 119.300 -0.359 0.000 2.341 823 C HA 0.439 4.899 4.460 -0.001 0.000 0.338 823 C C -0.859 173.939 174.990 -0.320 0.000 1.257 823 C CA -2.114 56.585 59.018 -0.532 0.000 1.883 823 C CB 0.425 27.490 27.740 -1.124 0.000 2.334 823 C HN 0.564 nan 8.230 nan 0.000 0.524 824 P HA -0.089 nan 4.420 nan 0.000 0.223 824 P C 0.140 177.236 177.300 -0.340 0.000 1.151 824 P CA 1.239 64.209 63.100 -0.217 0.000 0.787 824 P CB 0.049 31.655 31.700 -0.157 0.000 0.788 825 Q N 0.488 119.964 119.800 -0.541 0.000 3.181 825 Q HA 0.440 4.779 4.340 -0.001 0.000 0.293 825 Q C -0.157 175.488 176.000 -0.593 0.000 1.406 825 Q CA -0.498 54.652 55.803 -1.088 0.000 1.026 825 Q CB 0.128 28.134 28.738 -1.221 0.000 1.630 825 Q HN 0.127 nan 8.270 nan 0.000 0.553 826 A N 0.756 123.417 122.820 -0.264 0.000 2.289 826 A HA 0.600 4.919 4.320 -0.001 0.000 0.298 826 A C 0.619 178.168 177.584 -0.057 0.000 1.208 826 A CA -0.358 51.594 52.037 -0.141 0.000 0.845 826 A CB 0.679 19.599 19.000 -0.132 0.000 1.125 826 A HN 0.548 nan 8.150 nan 0.000 0.517 827 G N 1.323 110.020 108.800 -0.172 0.000 2.432 827 G HA2 0.369 4.328 3.960 -0.001 0.000 0.239 827 G HA3 0.369 4.328 3.960 -0.001 0.000 0.239 827 G C 0.340 174.962 174.900 -0.463 0.000 1.291 827 G CA -0.433 44.371 45.100 -0.493 0.000 0.863 827 G HN 0.946 nan 8.290 nan 0.000 0.560 828 R N 1.458 121.691 120.500 -0.445 0.000 2.438 828 R HA 0.313 4.653 4.340 -0.001 0.000 0.287 828 R C -0.260 175.797 176.300 -0.405 0.000 1.077 828 R CA -0.286 55.612 56.100 -0.337 0.000 1.034 828 R CB 0.299 30.437 30.300 -0.269 0.000 0.993 828 R HN 0.415 nan 8.270 nan 0.000 0.459 829 I N 5.041 125.439 120.570 -0.288 0.000 2.362 829 I HA 0.244 4.414 4.170 -0.001 0.000 0.289 829 I C -0.733 175.298 176.117 -0.142 0.000 0.994 829 I CA -0.998 60.149 61.300 -0.254 0.000 1.158 829 I CB 2.015 39.848 38.000 -0.279 0.000 1.315 829 I HN 0.308 nan 8.210 nan 0.000 0.451 830 V N 5.718 125.562 119.914 -0.116 0.000 2.409 830 V HA 0.307 4.427 4.120 -0.001 0.000 0.291 830 V C 0.039 176.164 176.094 0.052 0.000 1.020 830 V CA -0.919 61.365 62.300 -0.027 0.000 0.848 830 V CB 1.597 33.416 31.823 -0.006 0.000 0.990 830 V HN 0.575 nan 8.190 nan 0.000 0.430 831 K N 4.712 125.157 120.400 0.076 0.000 2.349 831 K HA 0.324 4.643 4.320 -0.001 0.000 0.288 831 K C -0.201 176.500 176.600 0.167 0.000 1.058 831 K CA 0.379 56.735 56.287 0.115 0.000 0.953 831 K CB 0.467 33.016 32.500 0.082 0.000 0.997 831 K HN 0.664 nan 8.250 nan 0.000 0.477 832 E N 2.718 123.062 120.200 0.239 0.000 2.256 832 E HA 0.400 4.749 4.350 -0.001 0.000 0.267 832 E C -0.803 175.967 176.600 0.283 0.000 0.892 832 E CA -0.767 55.840 56.400 0.343 0.000 0.775 832 E CB 2.121 32.175 29.700 0.589 0.000 1.207 832 E HN 0.635 nan 8.360 nan 0.000 0.420 833 T N 2.050 116.737 114.554 0.222 0.000 2.861 833 T HA 0.569 4.919 4.350 -0.001 0.000 0.287 833 T C -1.044 173.609 174.700 -0.079 0.000 1.003 833 T CA -0.707 61.417 62.100 0.040 0.000 0.977 833 T CB 0.503 69.376 68.868 0.009 0.000 0.996 833 T HN 0.419 nan 8.240 nan 0.000 0.448 834 Y N -0.846 119.240 120.300 -0.356 0.000 2.615 834 Y HA 0.832 5.381 4.550 -0.001 0.000 0.341 834 Y C -0.792 174.964 175.900 -0.239 0.000 1.089 834 Y CA -1.225 56.556 58.100 -0.532 0.000 1.049 834 Y CB 0.968 38.693 38.460 -1.225 0.000 1.296 834 Y HN 0.414 nan 8.280 nan 0.000 0.470 835 T N 1.786 116.276 114.554 -0.107 0.000 2.812 835 T HA 0.734 5.084 4.350 -0.001 0.000 0.282 835 T C -0.049 174.690 174.700 0.065 0.000 0.990 835 T CA -0.143 61.903 62.100 -0.091 0.000 0.960 835 T CB 1.152 69.993 68.868 -0.045 0.000 0.948 835 T HN 1.159 nan 8.240 nan 0.000 0.438 836 G N 1.139 109.977 108.800 0.062 0.000 3.166 836 G HA2 0.531 4.490 3.960 -0.001 0.000 0.267 836 G HA3 0.531 4.490 3.960 -0.001 0.000 0.267 836 G C 0.955 175.891 174.900 0.060 0.000 1.256 836 G CA -0.814 44.360 45.100 0.123 0.000 0.859 836 G HN 0.784 nan 8.290 nan 0.000 0.590 837 I N -2.034 118.570 120.570 0.057 0.000 2.756 837 I HA 0.081 4.251 4.170 -0.001 0.000 0.262 837 I C 0.596 176.727 176.117 0.023 0.000 1.225 837 I CA 0.929 62.244 61.300 0.026 0.000 1.472 837 I CB -0.034 37.969 38.000 0.005 0.000 1.094 837 I HN 0.053 nan 8.210 nan 0.000 0.454 838 N N 1.819 120.542 118.700 0.038 0.000 2.321 838 N HA 0.287 5.026 4.740 -0.001 0.000 0.242 838 N C 0.739 176.253 175.510 0.007 0.000 1.141 838 N CA 0.843 53.915 53.050 0.036 0.000 0.864 838 N CB 0.988 39.522 38.487 0.078 0.000 1.100 838 N HN 0.645 nan 8.380 nan 0.000 0.510 839 G N 0.268 109.059 108.800 -0.014 0.000 2.632 839 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.224 839 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.224 839 G C -0.544 174.281 174.900 -0.126 0.000 1.341 839 G CA -0.654 44.417 45.100 -0.048 0.000 0.880 839 G HN 0.155 nan 8.290 nan 0.000 0.566 840 T N 2.006 116.477 114.554 -0.138 0.000 2.794 840 T HA 0.574 4.924 4.350 -0.001 0.000 0.296 840 T C 0.409 174.945 174.700 -0.272 0.000 0.949 840 T CA 0.434 62.400 62.100 -0.224 0.000 1.101 840 T CB 0.826 69.612 68.868 -0.137 0.000 0.905 840 T HN 0.649 nan 8.240 nan 0.000 0.516 841 K N 1.476 121.569 120.400 -0.513 0.000 2.495 841 K HA 0.708 5.028 4.320 -0.001 0.000 0.268 841 K C -0.808 175.525 176.600 -0.445 0.000 1.008 841 K CA -0.883 55.148 56.287 -0.427 0.000 0.882 841 K CB 2.269 34.540 32.500 -0.380 0.000 1.443 841 K HN 0.444 nan 8.250 nan 0.000 0.447 842 S N 0.373 116.006 115.700 -0.113 0.000 2.634 842 S HA 0.759 5.229 4.470 -0.001 0.000 0.296 842 S C -1.481 173.256 174.600 0.229 0.000 1.104 842 S CA -0.866 57.375 58.200 0.067 0.000 0.920 842 S CB 1.250 64.478 63.200 0.045 0.000 1.111 842 S HN 0.477 nan 8.310 nan 0.000 0.493 843 L N -0.494 120.897 121.223 0.279 0.000 2.600 843 L HA 0.746 5.085 4.340 -0.001 0.000 0.257 843 L C -1.249 175.751 176.870 0.217 0.000 1.048 843 L CA -0.803 54.196 54.840 0.264 0.000 0.869 843 L CB 1.072 43.346 42.059 0.357 0.000 1.482 843 L HN 0.385 nan 8.230 nan 0.000 0.408 844 N N -0.032 118.780 118.700 0.187 0.000 2.361 844 N HA 0.707 5.446 4.740 -0.001 0.000 0.302 844 N C -1.420 174.202 175.510 0.187 0.000 1.074 844 N CA -0.403 52.769 53.050 0.202 0.000 0.850 844 N CB 2.841 41.508 38.487 0.301 0.000 1.228 844 N HN 0.522 nan 8.380 nan 0.000 0.491 845 V N 2.729 122.683 119.914 0.067 0.000 2.378 845 V HA 0.193 4.313 4.120 -0.001 0.000 0.288 845 V C -0.734 175.257 176.094 -0.172 0.000 1.016 845 V CA -0.844 61.389 62.300 -0.111 0.000 0.840 845 V CB 0.806 32.368 31.823 -0.435 0.000 0.994 845 V HN 0.566 nan 8.190 nan 0.000 0.431 846 Y N 6.381 126.546 120.300 -0.226 0.000 2.365 846 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 846 Y C -0.475 175.192 175.900 -0.389 0.000 1.016 846 Y CA -0.436 57.455 58.100 -0.349 0.000 1.196 846 Y CB 0.780 39.049 38.460 -0.319 0.000 1.167 846 Y HN 0.536 nan 8.280 nan 0.000 0.509 847 L N 9.442 130.146 121.223 -0.864 0.000 2.317 847 L HA 0.518 4.858 4.340 -0.001 0.000 0.281 847 L C -2.133 174.172 176.870 -0.943 0.000 1.024 847 L CA -2.333 51.986 54.840 -0.867 0.000 0.810 847 L CB 1.637 43.141 42.059 -0.925 0.000 1.240 847 L HN 0.548 nan 8.230 nan 0.000 0.427 848 P HA -0.064 nan 4.420 nan 0.000 0.272 848 P C -0.944 176.232 177.300 -0.206 0.000 1.230 848 P CA -0.258 62.644 63.100 -0.330 0.000 0.788 848 P CB 0.488 32.130 31.700 -0.097 0.000 0.949 849 Y N 1.479 121.650 120.300 -0.214 0.000 2.717 849 Y HA 0.242 4.792 4.550 -0.001 0.000 0.330 849 Y C 1.670 177.534 175.900 -0.060 0.000 1.217 849 Y CA 1.976 59.994 58.100 -0.137 0.000 1.506 849 Y CB -0.439 37.957 38.460 -0.107 0.000 1.268 849 Y HN 0.849 nan 8.280 nan 0.000 0.561 850 G N 3.882 112.363 108.800 -0.531 0.000 2.159 850 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.256 850 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.256 850 G C -0.126 174.707 174.900 -0.111 0.000 0.977 850 G CA -0.015 44.877 45.100 -0.346 0.000 0.652 850 G HN 0.980 nan 8.290 nan 0.000 0.531 851 Y N 1.919 122.082 120.300 -0.227 0.000 2.881 851 Y HA 0.346 4.895 4.550 -0.001 0.000 0.335 851 Y C 0.164 176.024 175.900 -0.066 0.000 1.263 851 Y CA 0.446 58.413 58.100 -0.222 0.000 1.572 851 Y CB 0.618 38.873 38.460 -0.342 0.000 1.237 851 Y HN 0.189 nan 8.280 nan 0.000 0.568 852 D N 8.695 128.804 120.400 -0.485 0.000 2.471 852 D HA 0.302 4.941 4.640 -0.001 0.000 0.245 852 D C -2.250 173.701 176.300 -0.581 0.000 1.116 852 D CA -2.524 51.236 54.000 -0.399 0.000 0.853 852 D CB 1.993 42.701 40.800 -0.154 0.000 1.123 852 D HN 0.281 nan 8.370 nan 0.000 0.540 853 P HA -0.055 nan 4.420 nan 0.000 0.226 853 P C 0.680 177.864 177.300 -0.194 0.000 1.146 853 P CA 0.648 63.537 63.100 -0.352 0.000 0.773 853 P CB 0.348 31.958 31.700 -0.149 0.000 0.772 854 N N -0.764 117.823 118.700 -0.188 0.000 2.463 854 N HA 0.005 4.745 4.740 -0.001 0.000 0.181 854 N C 0.560 175.955 175.510 -0.191 0.000 1.078 854 N CA 0.648 53.604 53.050 -0.157 0.000 0.902 854 N CB 0.145 38.554 38.487 -0.130 0.000 0.970 854 N HN 0.316 nan 8.380 nan 0.000 0.451 855 K N 0.877 121.138 120.400 -0.231 0.000 2.095 855 K HA 0.344 4.664 4.320 -0.001 0.000 0.252 855 K C -0.087 176.239 176.600 -0.458 0.000 0.977 855 K CA -0.417 55.653 56.287 -0.363 0.000 0.900 855 K CB 1.503 33.741 32.500 -0.437 0.000 1.060 855 K HN -0.176 nan 8.250 nan 0.000 0.449 856 K N 1.974 121.985 120.400 -0.649 0.000 2.235 856 K HA 0.295 4.615 4.320 -0.001 0.000 0.266 856 K C -1.197 174.921 176.600 -0.803 0.000 0.980 856 K CA -0.536 55.293 56.287 -0.764 0.000 0.849 856 K CB 0.937 32.660 32.500 -1.295 0.000 1.098 856 K HN 0.384 nan 8.250 nan 0.000 0.445 857 Y N 0.925 121.124 120.300 -0.167 0.000 2.429 857 Y HA 0.207 4.756 4.550 -0.001 0.000 0.342 857 Y C 0.440 176.427 175.900 0.146 0.000 1.004 857 Y CA -0.870 57.267 58.100 0.061 0.000 1.075 857 Y CB 1.319 39.839 38.460 0.101 0.000 1.214 857 Y HN 0.573 nan 8.280 nan 0.000 0.455 858 N N 2.324 121.181 118.700 0.260 0.000 2.329 858 N HA 0.193 4.933 4.740 -0.001 0.000 0.237 858 N C -1.188 174.261 175.510 -0.102 0.000 1.258 858 N CA 0.185 53.151 53.050 -0.140 0.000 0.866 858 N CB 0.719 38.840 38.487 -0.610 0.000 1.102 858 N HN 0.518 nan 8.380 nan 0.000 0.440 859 I N 1.444 121.901 120.570 -0.188 0.000 2.569 859 I HA 0.417 4.587 4.170 -0.001 0.000 0.290 859 I C -1.725 174.492 176.117 0.167 0.000 1.088 859 I CA -0.785 60.505 61.300 -0.017 0.000 1.047 859 I CB 1.146 39.151 38.000 0.007 0.000 1.237 859 I HN 0.405 nan 8.210 nan 0.000 0.421 860 F N 8.108 128.060 119.950 0.003 0.000 2.499 860 F HA 0.532 5.059 4.527 -0.001 0.000 0.333 860 F C -1.696 174.084 175.800 -0.034 0.000 1.138 860 F CA -0.665 57.444 58.000 0.182 0.000 0.945 860 F CB 0.950 40.116 39.000 0.277 0.000 1.181 860 F HN 0.275 nan 8.300 nan 0.000 0.435 861 Y N 6.496 126.592 120.300 -0.341 0.000 2.313 861 Y HA 0.577 5.127 4.550 -0.001 0.000 0.332 861 Y C -0.673 174.489 175.900 -1.230 0.000 1.071 861 Y CA -0.678 57.090 58.100 -0.552 0.000 1.169 861 Y CB 1.488 39.797 38.460 -0.250 0.000 1.192 861 Y HN 0.550 nan 8.280 nan 0.000 0.487 862 L N 5.378 126.136 121.223 -0.775 0.000 2.404 862 L HA 0.575 4.915 4.340 -0.001 0.000 0.272 862 L C -1.272 175.344 176.870 -0.423 0.000 0.980 862 L CA -0.964 53.447 54.840 -0.714 0.000 0.836 862 L CB 1.457 43.209 42.059 -0.512 0.000 1.238 862 L HN 0.679 nan 8.230 nan 0.000 0.408 863 M N 4.421 123.821 119.600 -0.333 0.000 2.238 863 M HA 0.420 4.900 4.480 -0.001 0.000 0.350 863 M C -0.272 176.022 176.300 -0.011 0.000 1.138 863 M CA -0.130 55.035 55.300 -0.224 0.000 1.040 863 M CB 0.822 33.345 32.600 -0.128 0.000 1.639 863 M HN 0.761 nan 8.290 nan 0.000 0.451 864 H N 2.062 121.137 119.070 0.009 0.000 2.703 864 H HA 0.677 5.233 4.556 -0.001 0.000 0.377 864 H C 0.372 175.820 175.328 0.200 0.000 1.392 864 H CA -0.297 55.852 56.048 0.169 0.000 1.458 864 H CB -0.143 29.587 29.762 -0.052 0.000 1.529 864 H HN 0.727 nan 8.280 nan 0.000 0.619 865 G N -1.479 107.638 108.800 0.529 0.000 2.557 865 G HA2 0.463 4.422 3.960 -0.001 0.000 0.302 865 G HA3 0.463 4.422 3.960 -0.001 0.000 0.302 865 G C 0.080 175.270 174.900 0.483 0.000 1.311 865 G CA -0.830 44.473 45.100 0.339 0.000 1.030 865 G HN 0.889 nan 8.290 nan 0.000 0.509 866 G N -1.882 107.145 108.800 0.377 0.000 2.353 866 G HA2 0.484 4.444 3.960 -0.001 0.000 0.239 866 G HA3 0.484 4.444 3.960 -0.001 0.000 0.239 866 G C 1.268 176.331 174.900 0.272 0.000 1.295 866 G CA 0.851 46.177 45.100 0.377 0.000 0.884 866 G HN 1.979 nan 8.290 nan 0.000 0.537 867 G N 1.228 110.167 108.800 0.232 0.000 2.184 867 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 867 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 867 G C 0.348 175.274 174.900 0.043 0.000 0.975 867 G CA 0.923 46.102 45.100 0.132 0.000 0.642 867 G HN 0.785 nan 8.290 nan 0.000 0.536 868 E N -0.041 120.143 120.200 -0.026 0.000 2.446 868 E HA 0.618 4.968 4.350 -0.001 0.000 0.251 868 E C 0.339 176.461 176.600 -0.796 0.000 1.087 868 E CA -0.315 55.931 56.400 -0.258 0.000 0.937 868 E CB 0.770 30.434 29.700 -0.060 0.000 1.254 868 E HN 0.503 nan 8.360 nan 0.000 0.479 869 N N -1.443 116.722 118.700 -0.892 0.000 3.204 869 N HA -0.012 4.727 4.740 -0.001 0.000 0.285 869 N C 0.177 175.370 175.510 -0.529 0.000 1.536 869 N CA -0.678 51.878 53.050 -0.824 0.000 0.832 869 N CB 0.265 38.544 38.487 -0.346 0.000 1.645 869 N HN 0.409 nan 8.380 nan 0.000 0.586 870 E N -0.410 119.659 120.200 -0.219 0.000 2.401 870 E HA -0.156 4.194 4.350 -0.001 0.000 0.199 870 E C -0.292 176.243 176.600 -0.108 0.000 1.023 870 E CA 1.066 57.423 56.400 -0.072 0.000 0.859 870 E CB -0.506 29.206 29.700 0.020 0.000 0.780 870 E HN 0.564 nan 8.360 nan 0.000 0.523 871 N N 0.485 119.106 118.700 -0.132 0.000 2.325 871 N HA 0.024 4.764 4.740 -0.001 0.000 0.182 871 N C 1.232 176.644 175.510 -0.163 0.000 1.088 871 N CA 0.673 53.665 53.050 -0.098 0.000 0.879 871 N CB 0.255 38.708 38.487 -0.056 0.000 0.983 871 N HN 0.139 nan 8.380 nan 0.000 0.471 872 T N 1.822 116.233 114.554 -0.238 0.000 2.708 872 T HA 0.033 4.383 4.350 -0.001 0.000 0.266 872 T C 2.058 176.503 174.700 -0.426 0.000 1.037 872 T CA 0.721 62.657 62.100 -0.274 0.000 1.146 872 T CB -0.028 68.691 68.868 -0.249 0.000 0.865 872 T HN 0.164 nan 8.240 nan 0.000 0.435 873 I N 0.036 120.252 120.570 -0.590 0.000 2.394 873 I HA -0.081 4.089 4.170 -0.001 0.000 0.251 873 I C 1.110 176.880 176.117 -0.578 0.000 1.136 873 I CA 1.107 61.896 61.300 -0.853 0.000 1.425 873 I CB -0.143 37.278 38.000 -0.966 0.000 1.079 873 I HN 0.176 nan 8.210 nan 0.000 0.425 874 F N 0.473 120.262 119.950 -0.268 0.000 2.641 874 F HA 0.162 4.689 4.527 -0.001 0.000 0.302 874 F C 1.575 177.277 175.800 -0.163 0.000 1.098 874 F CA -0.814 57.069 58.000 -0.195 0.000 1.318 874 F CB -0.954 37.969 39.000 -0.127 0.000 1.035 874 F HN -0.067 nan 8.300 nan 0.000 0.551 875 S N -0.869 114.801 115.700 -0.049 0.000 2.655 875 S HA 0.138 4.607 4.470 -0.001 0.000 0.265 875 S C 1.106 175.666 174.600 -0.067 0.000 1.240 875 S CA -0.467 57.699 58.200 -0.056 0.000 0.986 875 S CB 0.480 63.628 63.200 -0.087 0.000 0.985 875 S HN 0.349 nan 8.310 nan 0.000 0.562 876 N N 0.384 119.058 118.700 -0.045 0.000 2.443 876 N HA -0.080 4.660 4.740 -0.001 0.000 0.184 876 N C 0.340 175.826 175.510 -0.040 0.000 1.037 876 N CA 0.907 53.936 53.050 -0.036 0.000 0.896 876 N CB -0.140 38.338 38.487 -0.015 0.000 0.959 876 N HN 0.567 nan 8.380 nan 0.000 0.442 877 D N -0.485 119.883 120.400 -0.053 0.000 2.347 877 D HA 0.011 4.651 4.640 -0.001 0.000 0.213 877 D C 1.385 177.615 176.300 -0.116 0.000 0.985 877 D CA 0.591 54.575 54.000 -0.027 0.000 0.879 877 D CB 0.584 41.389 40.800 0.009 0.000 0.919 877 D HN 0.145 nan 8.370 nan 0.000 0.526 878 V N -0.507 119.275 119.914 -0.220 0.000 3.177 878 V HA 0.059 4.178 4.120 -0.001 0.000 0.219 878 V C 0.523 176.458 176.094 -0.265 0.000 1.344 878 V CA -0.359 61.729 62.300 -0.354 0.000 1.324 878 V CB 0.476 31.881 31.823 -0.697 0.000 1.165 878 V HN -0.012 nan 8.190 nan 0.000 0.510 879 K N 0.094 120.383 120.400 -0.184 0.000 3.117 879 K HA -0.240 4.079 4.320 -0.001 0.000 0.269 879 K C 0.844 177.385 176.600 -0.098 0.000 1.098 879 K CA 0.643 56.869 56.287 -0.102 0.000 0.785 879 K CB -1.612 30.835 32.500 -0.088 0.000 1.242 879 K HN 0.346 nan 8.250 nan 0.000 0.491 880 L N 1.941 123.103 121.223 -0.102 0.000 2.127 880 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 880 L C 2.808 179.650 176.870 -0.045 0.000 1.089 880 L CA 2.206 56.993 54.840 -0.087 0.000 0.757 880 L CB -0.278 41.705 42.059 -0.126 0.000 0.899 880 L HN 0.415 nan 8.230 nan 0.000 0.434 881 Q N -1.034 118.762 119.800 -0.007 0.000 2.181 881 Q HA -0.237 4.103 4.340 -0.001 0.000 0.205 881 Q C 1.498 177.416 176.000 -0.137 0.000 0.980 881 Q CA 1.869 57.550 55.803 -0.203 0.000 0.862 881 Q CB -0.895 27.659 28.738 -0.306 0.000 0.905 881 Q HN 0.542 nan 8.270 nan 0.000 0.429 882 N N 1.241 119.885 118.700 -0.094 0.000 2.142 882 N HA -0.002 4.738 4.740 -0.001 0.000 0.186 882 N C 2.066 177.562 175.510 -0.024 0.000 1.023 882 N CA 1.218 54.220 53.050 -0.079 0.000 0.852 882 N CB -0.298 38.182 38.487 -0.011 0.000 0.998 882 N HN 0.317 nan 8.380 nan 0.000 0.424 883 I N 0.944 121.509 120.570 -0.009 0.000 2.179 883 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 883 I C 2.039 178.174 176.117 0.030 0.000 1.088 883 I CA 0.859 62.186 61.300 0.045 0.000 1.357 883 I CB -0.278 37.712 38.000 -0.017 0.000 1.051 883 I HN 0.047 nan 8.210 nan 0.000 0.409 884 L N 0.234 121.417 121.223 -0.067 0.000 2.012 884 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 884 L C 2.250 179.100 176.870 -0.033 0.000 1.073 884 L CA 1.400 56.178 54.840 -0.103 0.000 0.748 884 L CB -0.781 41.022 42.059 -0.428 0.000 0.891 884 L HN 0.276 nan 8.230 nan 0.000 0.431 885 D N -1.132 119.224 120.400 -0.073 0.000 2.097 885 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 885 D C 2.194 178.351 176.300 -0.238 0.000 0.989 885 D CA 1.267 55.193 54.000 -0.124 0.000 0.827 885 D CB -0.275 40.368 40.800 -0.262 0.000 0.966 885 D HN 0.375 nan 8.370 nan 0.000 0.456 886 H N 0.240 119.146 119.070 -0.274 0.000 2.389 886 H HA 0.081 4.636 4.556 -0.001 0.000 0.299 886 H C 2.023 177.117 175.328 -0.391 0.000 1.081 886 H CA 1.168 56.909 56.048 -0.513 0.000 1.345 886 H CB -0.067 29.033 29.762 -1.103 0.000 1.393 886 H HN 0.089 nan 8.280 nan 0.000 0.520 887 A N 0.973 123.779 122.820 -0.024 0.000 1.898 887 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 887 A C 2.622 180.266 177.584 0.100 0.000 1.181 887 A CA 0.934 53.087 52.037 0.193 0.000 0.620 887 A CB -0.636 18.570 19.000 0.343 0.000 0.819 887 A HN 0.250 nan 8.150 nan 0.000 0.442 888 I N -0.870 119.734 120.570 0.057 0.000 2.252 888 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 888 I C 2.700 178.837 176.117 0.033 0.000 1.102 888 I CA 1.770 63.106 61.300 0.061 0.000 1.385 888 I CB -0.233 37.824 38.000 0.094 0.000 1.064 888 I HN 0.487 nan 8.210 nan 0.000 0.414 889 M N 0.696 120.283 119.600 -0.022 0.000 2.159 889 M HA -0.240 4.240 4.480 -0.001 0.000 0.263 889 M C 1.498 177.793 176.300 -0.009 0.000 1.063 889 M CA 2.035 57.307 55.300 -0.046 0.000 1.110 889 M CB -0.339 32.181 32.600 -0.133 0.000 1.374 889 M HN 0.221 nan 8.290 nan 0.000 0.411 890 N N -0.516 118.191 118.700 0.011 0.000 2.467 890 N HA 0.098 4.838 4.740 -0.001 0.000 0.184 890 N C 0.702 176.246 175.510 0.056 0.000 1.106 890 N CA 0.433 53.511 53.050 0.046 0.000 0.892 890 N CB 0.223 38.770 38.487 0.100 0.000 0.969 890 N HN 0.662 nan 8.380 nan 0.000 0.454 891 G N 1.338 110.167 108.800 0.050 0.000 2.143 891 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.249 891 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.249 891 G C 0.578 175.505 174.900 0.044 0.000 0.981 891 G CA 0.230 45.352 45.100 0.037 0.000 0.665 891 G HN 0.429 nan 8.290 nan 0.000 0.528 892 E N -1.322 118.924 120.200 0.075 0.000 2.285 892 E HA 0.254 4.604 4.350 -0.001 0.000 0.194 892 E C 0.710 177.309 176.600 -0.001 0.000 0.997 892 E CA 0.665 57.108 56.400 0.072 0.000 0.845 892 E CB 0.401 30.192 29.700 0.152 0.000 0.782 892 E HN 0.442 nan 8.360 nan 0.000 0.491 893 L N 1.296 122.524 121.223 0.009 0.000 2.438 893 L HA 0.265 4.605 4.340 -0.001 0.000 0.270 893 L C -1.059 175.823 176.870 0.021 0.000 0.972 893 L CA -0.607 54.215 54.840 -0.029 0.000 0.831 893 L CB 1.911 43.970 42.059 -0.001 0.000 1.273 893 L HN -0.206 nan 8.230 nan 0.000 0.405 894 E N 5.893 126.110 120.200 0.028 0.000 2.392 894 E HA 0.210 4.560 4.350 -0.001 0.000 0.264 894 E C -2.194 174.486 176.600 0.133 0.000 1.024 894 E CA -1.510 54.943 56.400 0.088 0.000 0.903 894 E CB 0.222 30.005 29.700 0.137 0.000 0.963 894 E HN 0.448 nan 8.360 nan 0.000 0.432 895 P HA -0.014 nan 4.420 nan 0.000 0.266 895 P C -0.612 176.874 177.300 0.310 0.000 1.195 895 P CA 0.547 63.791 63.100 0.239 0.000 0.768 895 P CB 0.350 32.234 31.700 0.307 0.000 0.838 896 L N 0.315 121.680 121.223 0.236 0.000 2.671 896 L HA 0.601 4.941 4.340 -0.001 0.000 0.259 896 L C -1.081 175.861 176.870 0.120 0.000 1.021 896 L CA -1.411 53.554 54.840 0.210 0.000 0.871 896 L CB 1.454 43.609 42.059 0.159 0.000 1.472 896 L HN 0.074 nan 8.230 nan 0.000 0.410 897 I N 1.898 122.505 120.570 0.062 0.000 2.365 897 I HA 0.477 4.647 4.170 -0.001 0.000 0.291 897 I C -0.538 175.617 176.117 0.063 0.000 1.004 897 I CA -0.769 60.521 61.300 -0.017 0.000 1.311 897 I CB 1.767 39.694 38.000 -0.122 0.000 1.401 897 I HN 0.296 nan 8.210 nan 0.000 0.491 898 V N 7.140 127.133 119.914 0.132 0.000 2.487 898 V HA 0.400 4.520 4.120 -0.001 0.000 0.298 898 V C -0.164 175.970 176.094 0.067 0.000 1.028 898 V CA -0.665 61.710 62.300 0.126 0.000 0.860 898 V CB 1.983 33.914 31.823 0.181 0.000 0.991 898 V HN 0.389 nan 8.190 nan 0.000 0.427 899 V N 3.730 123.580 119.914 -0.106 0.000 2.459 899 V HA 0.589 4.708 4.120 -0.001 0.000 0.295 899 V C 0.274 176.334 176.094 -0.057 0.000 1.029 899 V CA -0.458 61.806 62.300 -0.061 0.000 0.874 899 V CB 2.220 33.949 31.823 -0.157 0.000 0.985 899 V HN 0.994 nan 8.190 nan 0.000 0.438 900 T N 3.352 117.894 114.554 -0.020 0.000 2.963 900 T HA 0.534 4.884 4.350 -0.001 0.000 0.343 900 T C -2.426 172.283 174.700 0.014 0.000 1.146 900 T CA -1.733 60.288 62.100 -0.131 0.000 1.016 900 T CB 1.650 70.282 68.868 -0.394 0.000 1.046 900 T HN 0.477 nan 8.240 nan 0.000 0.496 901 P HA 0.573 nan 4.420 nan 0.000 0.317 901 P C -0.414 176.902 177.300 0.027 0.000 1.307 901 P CA -0.310 62.886 63.100 0.161 0.000 0.749 901 P CB 1.142 33.051 31.700 0.348 0.000 1.377 902 T N -1.336 113.238 114.554 0.034 0.000 2.916 902 T HA 0.514 4.864 4.350 -0.001 0.000 0.305 902 T C -0.113 174.524 174.700 -0.106 0.000 1.119 902 T CA -0.535 61.552 62.100 -0.022 0.000 1.008 902 T CB 0.274 69.217 68.868 0.125 0.000 1.129 902 T HN 0.245 nan 8.240 nan 0.000 0.480 903 F N 1.772 121.636 119.950 -0.144 0.000 2.732 903 F HA 0.537 5.064 4.527 -0.001 0.000 0.303 903 F C 0.462 176.330 175.800 0.114 0.000 1.110 903 F CA -1.288 56.687 58.000 -0.041 0.000 1.355 903 F CB -0.842 38.065 39.000 -0.156 0.000 1.081 903 F HN 0.235 nan 8.300 nan 0.000 0.565 904 N N 1.486 120.349 118.700 0.272 0.000 2.445 904 N HA 0.496 5.235 4.740 -0.001 0.000 0.264 904 N C 0.459 176.072 175.510 0.172 0.000 1.227 904 N CA 0.839 54.023 53.050 0.224 0.000 0.963 904 N CB 0.750 39.297 38.487 0.100 0.000 1.188 904 N HN 0.478 nan 8.380 nan 0.000 0.491 905 G N -1.458 107.416 108.800 0.124 0.000 2.788 905 G HA2 0.390 4.350 3.960 -0.001 0.000 0.686 905 G HA3 0.390 4.350 3.960 -0.001 0.000 0.686 905 G C 0.381 175.327 174.900 0.077 0.000 1.147 905 G CA 0.040 45.187 45.100 0.078 0.000 0.755 905 G HN 0.991 nan 8.290 nan 0.000 0.634 906 G N 1.603 110.431 108.800 0.046 0.000 2.634 906 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.309 906 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.309 906 G C 0.998 175.927 174.900 0.048 0.000 1.265 906 G CA 1.108 46.230 45.100 0.038 0.000 0.998 906 G HN 1.811 nan 8.290 nan 0.000 0.551 907 N N -0.030 118.696 118.700 0.043 0.000 2.383 907 N HA 0.153 4.892 4.740 -0.001 0.000 0.192 907 N C 0.612 176.152 175.510 0.051 0.000 1.141 907 N CA 0.534 53.606 53.050 0.037 0.000 0.851 907 N CB -0.268 38.230 38.487 0.019 0.000 0.976 907 N HN 0.649 nan 8.380 nan 0.000 0.465 908 C N 1.258 120.612 119.300 0.091 0.000 2.601 908 C HA 0.532 4.992 4.460 -0.001 0.000 0.409 908 C C 0.892 175.961 174.990 0.131 0.000 1.293 908 C CA -0.065 59.035 59.018 0.137 0.000 2.101 908 C CB -0.685 27.200 27.740 0.241 0.000 2.639 908 C HN 0.559 nan 8.230 nan 0.000 0.592 909 T N 1.644 116.247 114.554 0.082 0.000 2.865 909 T HA 0.608 4.958 4.350 -0.001 0.000 0.294 909 T C 0.693 175.284 174.700 -0.182 0.000 1.119 909 T CA -0.075 61.997 62.100 -0.046 0.000 1.007 909 T CB 1.334 70.139 68.868 -0.105 0.000 1.225 909 T HN 0.915 nan 8.240 nan 0.000 0.515 910 A N 0.159 122.589 122.820 -0.650 0.000 1.940 910 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 910 A C 2.261 179.653 177.584 -0.321 0.000 1.176 910 A CA 2.107 53.679 52.037 -0.774 0.000 0.631 910 A CB -1.065 17.266 19.000 -1.114 0.000 0.814 910 A HN 0.930 nan 8.150 nan 0.000 0.446 911 Q N 0.136 119.725 119.800 -0.351 0.000 2.137 911 Q HA -0.182 4.158 4.340 -0.001 0.000 0.198 911 Q C 1.358 177.229 176.000 -0.215 0.000 0.960 911 Q CA 1.675 57.188 55.803 -0.483 0.000 0.847 911 Q CB -0.194 28.209 28.738 -0.559 0.000 0.915 911 Q HN 0.790 nan 8.270 nan 0.000 0.448 912 N N -0.500 118.128 118.700 -0.120 0.000 2.236 912 N HA -0.077 4.663 4.740 -0.001 0.000 0.196 912 N C 1.185 176.552 175.510 -0.238 0.000 1.114 912 N CA -0.053 52.883 53.050 -0.190 0.000 0.859 912 N CB -0.688 37.702 38.487 -0.162 0.000 0.982 912 N HN 0.217 nan 8.380 nan 0.000 0.493 913 F N 2.054 121.936 119.950 -0.114 0.000 2.202 913 F HA -0.214 4.312 4.527 -0.001 0.000 0.301 913 F C 1.855 177.652 175.800 -0.005 0.000 1.082 913 F CA 1.337 59.334 58.000 -0.004 0.000 1.313 913 F CB -0.488 38.585 39.000 0.120 0.000 1.024 913 F HN 0.166 nan 8.300 nan 0.000 0.495 914 Y N 0.034 120.320 120.300 -0.023 0.000 2.241 914 Y HA -0.257 4.293 4.550 -0.001 0.000 0.286 914 Y C 2.079 177.938 175.900 -0.068 0.000 1.166 914 Y CA 1.403 59.467 58.100 -0.061 0.000 1.203 914 Y CB -1.497 36.970 38.460 0.011 0.000 0.977 914 Y HN 0.173 nan 8.280 nan 0.000 0.529 915 Q N 1.074 120.472 119.800 -0.670 0.000 2.046 915 Q HA -0.211 4.129 4.340 -0.001 0.000 0.200 915 Q C 2.244 178.113 176.000 -0.217 0.000 0.975 915 Q CA 1.738 57.319 55.803 -0.371 0.000 0.836 915 Q CB -0.531 27.936 28.738 -0.452 0.000 0.896 915 Q HN 0.794 nan 8.270 nan 0.000 0.428 916 E N 0.271 120.304 120.200 -0.279 0.000 2.085 916 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 916 E C 1.835 178.285 176.600 -0.249 0.000 0.994 916 E CA 0.720 56.994 56.400 -0.210 0.000 0.801 916 E CB -0.140 29.465 29.700 -0.157 0.000 0.743 916 E HN 0.215 nan 8.360 nan 0.000 0.453 917 F N 1.719 121.272 119.950 -0.661 0.000 2.095 917 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 917 F C 2.245 177.951 175.800 -0.157 0.000 1.104 917 F CA 1.833 59.544 58.000 -0.481 0.000 1.232 917 F CB -0.236 38.463 39.000 -0.501 0.000 0.987 917 F HN -0.099 nan 8.300 nan 0.000 0.475 918 R N -0.313 120.079 120.500 -0.180 0.000 2.066 918 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 918 R C 2.310 178.593 176.300 -0.029 0.000 1.131 918 R CA 1.894 57.952 56.100 -0.070 0.000 0.955 918 R CB -0.519 29.819 30.300 0.063 0.000 0.851 918 R HN 0.447 nan 8.270 nan 0.000 0.432 919 Q N -0.698 119.079 119.800 -0.039 0.000 2.250 919 Q HA 0.014 4.353 4.340 -0.001 0.000 0.200 919 Q C 0.947 176.940 176.000 -0.011 0.000 0.941 919 Q CA 1.099 56.899 55.803 -0.004 0.000 0.872 919 Q CB 0.371 29.108 28.738 -0.001 0.000 0.965 919 Q HN 0.435 nan 8.270 nan 0.000 0.480 920 N N -1.445 117.232 118.700 -0.039 0.000 2.672 920 N HA 0.006 4.746 4.740 -0.001 0.000 0.229 920 N C 1.527 176.979 175.510 -0.097 0.000 1.043 920 N CA 0.203 53.244 53.050 -0.015 0.000 0.932 920 N CB 0.487 39.015 38.487 0.069 0.000 1.500 920 N HN -0.148 nan 8.380 nan 0.000 0.445 921 V N 1.802 121.626 119.914 -0.151 0.000 2.307 921 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 921 V C 2.087 178.178 176.094 -0.005 0.000 1.045 921 V CA 1.407 63.633 62.300 -0.124 0.000 1.024 921 V CB -0.492 31.387 31.823 0.092 0.000 0.651 921 V HN 0.254 nan 8.190 nan 0.000 0.449 922 I N 0.370 120.823 120.570 -0.195 0.000 2.127 922 I HA -0.157 4.012 4.170 -0.001 0.000 0.241 922 I C -0.121 175.986 176.117 -0.017 0.000 1.075 922 I CA 1.758 62.971 61.300 -0.145 0.000 1.334 922 I CB -1.549 36.204 38.000 -0.411 0.000 1.040 922 I HN 0.359 nan 8.210 nan 0.000 0.405 923 P HA -0.208 nan 4.420 nan 0.000 0.216 923 P C 1.712 179.045 177.300 0.055 0.000 1.150 923 P CA 1.524 64.626 63.100 0.004 0.000 0.837 923 P CB -0.175 31.531 31.700 0.011 0.000 0.786 924 F N 0.574 120.496 119.950 -0.048 0.000 2.075 924 F HA -0.182 4.344 4.527 -0.001 0.000 0.297 924 F C 2.013 177.830 175.800 0.028 0.000 1.113 924 F CA 1.497 59.479 58.000 -0.029 0.000 1.218 924 F CB -0.924 38.011 39.000 -0.109 0.000 0.984 924 F HN -0.316 nan 8.300 nan 0.000 0.472 925 V N 0.598 120.541 119.914 0.049 0.000 2.307 925 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 925 V C 2.044 178.174 176.094 0.059 0.000 1.045 925 V CA 2.325 64.676 62.300 0.085 0.000 1.024 925 V CB -0.696 31.318 31.823 0.319 0.000 0.651 925 V HN 0.359 nan 8.190 nan 0.000 0.449 926 E N 0.377 120.619 120.200 0.070 0.000 2.481 926 E HA -0.070 4.280 4.350 -0.001 0.000 0.195 926 E C 2.220 178.809 176.600 -0.019 0.000 1.047 926 E CA 0.934 57.373 56.400 0.065 0.000 0.867 926 E CB -0.049 29.710 29.700 0.097 0.000 0.858 926 E HN 0.722 nan 8.360 nan 0.000 0.513 927 S N 1.152 116.800 115.700 -0.087 0.000 2.428 927 S HA -0.130 4.339 4.470 -0.001 0.000 0.230 927 S C 1.951 176.430 174.600 -0.202 0.000 1.014 927 S CA 0.970 59.095 58.200 -0.125 0.000 0.957 927 S CB 0.095 63.218 63.200 -0.128 0.000 0.784 927 S HN 0.096 nan 8.310 nan 0.000 0.499 928 K N -0.809 119.393 120.400 -0.329 0.000 2.244 928 K HA 0.202 4.522 4.320 -0.001 0.000 0.200 928 K C -0.636 175.607 176.600 -0.596 0.000 1.052 928 K CA 0.184 56.133 56.287 -0.563 0.000 0.980 928 K CB 0.185 32.145 32.500 -0.900 0.000 0.838 928 K HN 0.404 nan 8.250 nan 0.000 0.481 929 Y N 0.275 120.539 120.300 -0.060 0.000 2.409 929 Y HA 0.324 4.874 4.550 -0.001 0.000 0.339 929 Y C -0.264 175.688 175.900 0.087 0.000 1.033 929 Y CA -1.105 57.002 58.100 0.011 0.000 1.094 929 Y CB 2.162 40.559 38.460 -0.104 0.000 1.210 929 Y HN -0.219 nan 8.280 nan 0.000 0.456 930 S N 2.102 118.033 115.700 0.385 0.000 2.494 930 S HA 0.230 4.700 4.470 -0.001 0.000 0.312 930 S C 0.279 175.013 174.600 0.224 0.000 1.121 930 S CA -0.507 57.835 58.200 0.237 0.000 1.068 930 S CB -0.605 62.712 63.200 0.194 0.000 1.141 930 S HN 0.779 nan 8.310 nan 0.000 0.527 931 T N 1.167 115.792 114.554 0.118 0.000 2.892 931 T HA 0.392 4.742 4.350 -0.001 0.000 0.280 931 T C 0.725 175.392 174.700 -0.056 0.000 1.004 931 T CA -0.487 61.673 62.100 0.101 0.000 0.950 931 T CB 0.161 69.130 68.868 0.169 0.000 1.309 931 T HN 0.401 nan 8.240 nan 0.000 0.592 932 Y N 0.415 120.732 120.300 0.029 0.000 2.583 932 Y HA 0.420 4.969 4.550 -0.000 0.000 0.293 932 Y C 1.848 177.758 175.900 0.016 0.000 1.157 932 Y CA 0.209 58.292 58.100 -0.028 0.000 1.315 932 Y CB -0.586 37.832 38.460 -0.070 0.000 1.021 932 Y HN 0.764 nan 8.280 nan 0.000 0.536 933 A N 0.800 123.705 122.820 0.142 0.000 2.491 933 A HA 0.033 4.353 4.320 -0.001 0.000 0.261 933 A C 1.102 178.699 177.584 0.022 0.000 1.101 933 A CA -0.145 51.939 52.037 0.079 0.000 0.772 933 A CB 0.066 19.097 19.000 0.051 0.000 1.043 933 A HN 0.558 nan 8.150 nan 0.000 0.501 934 E N 1.291 121.501 120.200 0.016 0.000 2.216 934 E HA -0.012 4.338 4.350 -0.001 0.000 0.192 934 E C 0.683 177.274 176.600 -0.014 0.000 0.988 934 E CA 1.095 57.488 56.400 -0.013 0.000 0.834 934 E CB 0.108 29.802 29.700 -0.010 0.000 0.772 934 E HN 0.816 nan 8.360 nan 0.000 0.479 935 S N -0.957 114.738 115.700 -0.007 0.000 2.618 935 S HA 0.260 4.729 4.470 -0.001 0.000 0.277 935 S C 0.233 174.821 174.600 -0.020 0.000 1.138 935 S CA -0.638 57.554 58.200 -0.013 0.000 0.844 935 S CB 1.636 64.831 63.200 -0.008 0.000 1.127 935 S HN 0.005 nan 8.310 nan 0.000 0.474 936 T N -1.348 113.190 114.554 -0.026 0.000 3.214 936 T HA 0.304 4.654 4.350 -0.001 0.000 0.264 936 T C 0.842 175.518 174.700 -0.041 0.000 1.012 936 T CA 0.188 62.262 62.100 -0.044 0.000 0.901 936 T CB -1.152 67.694 68.868 -0.037 0.000 1.070 936 T HN 0.983 nan 8.240 nan 0.000 0.561 937 T N -0.199 114.342 114.554 -0.021 0.000 2.802 937 T HA 0.234 4.584 4.350 -0.001 0.000 0.305 937 T C -1.617 173.078 174.700 -0.008 0.000 1.053 937 T CA -1.145 60.954 62.100 -0.001 0.000 1.058 937 T CB 0.526 69.402 68.868 0.013 0.000 0.988 937 T HN -0.143 nan 8.240 nan 0.000 0.539 938 P HA -0.126 nan 4.420 nan 0.000 0.216 938 P C 1.638 179.007 177.300 0.116 0.000 1.153 938 P CA 1.173 64.356 63.100 0.139 0.000 0.858 938 P CB -0.013 31.804 31.700 0.194 0.000 0.789 939 Q N -0.922 118.926 119.800 0.080 0.000 2.084 939 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 939 Q C 2.421 178.450 176.000 0.047 0.000 0.978 939 Q CA 1.977 57.823 55.803 0.072 0.000 0.844 939 Q CB -1.665 27.106 28.738 0.054 0.000 0.898 939 Q HN 0.257 nan 8.270 nan 0.000 0.426 940 G N 0.212 109.022 108.800 0.016 0.000 2.408 940 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 940 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 940 G C 1.409 176.299 174.900 -0.016 0.000 1.150 940 G CA 0.663 45.767 45.100 0.007 0.000 0.776 940 G HN 0.295 nan 8.290 nan 0.000 0.542 941 I N 1.277 121.779 120.570 -0.113 0.000 2.202 941 I HA -0.109 4.061 4.170 -0.001 0.000 0.242 941 I C 3.273 179.314 176.117 -0.127 0.000 1.091 941 I CA 0.934 62.080 61.300 -0.257 0.000 1.368 941 I CB -0.216 37.347 38.000 -0.728 0.000 1.058 941 I HN 0.221 nan 8.210 nan 0.000 0.410 942 A N 0.800 123.625 122.820 0.008 0.000 1.933 942 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 942 A C 2.460 180.129 177.584 0.142 0.000 1.175 942 A CA 1.781 53.932 52.037 0.189 0.000 0.628 942 A CB -0.763 18.385 19.000 0.246 0.000 0.814 942 A HN 0.436 nan 8.150 nan 0.000 0.444 943 A N -0.057 122.830 122.820 0.111 0.000 2.119 943 A HA 0.078 4.398 4.320 -0.001 0.000 0.217 943 A C 1.990 179.677 177.584 0.171 0.000 1.153 943 A CA 1.691 53.803 52.037 0.125 0.000 0.692 943 A CB -0.513 18.548 19.000 0.101 0.000 0.799 943 A HN 0.948 nan 8.150 nan 0.000 0.458 944 S N -0.642 115.167 115.700 0.180 0.000 2.593 944 S HA 0.094 4.564 4.470 -0.001 0.000 0.236 944 S C 1.424 176.166 174.600 0.237 0.000 0.991 944 S CA 0.091 58.465 58.200 0.289 0.000 0.963 944 S CB -0.184 63.188 63.200 0.288 0.000 0.865 944 S HN 0.756 nan 8.310 nan 0.000 0.488 945 R N 0.822 121.421 120.500 0.165 0.000 2.152 945 R HA 0.062 4.402 4.340 -0.001 0.000 0.232 945 R C 1.523 177.892 176.300 0.115 0.000 1.117 945 R CA 1.138 57.341 56.100 0.172 0.000 0.981 945 R CB -0.669 29.748 30.300 0.195 0.000 0.870 945 R HN 0.296 nan 8.270 nan 0.000 0.451 946 M N 1.393 120.945 119.600 -0.081 0.000 2.549 946 M HA -0.047 4.433 4.480 -0.001 0.000 0.260 946 M C 0.553 176.681 176.300 -0.288 0.000 1.076 946 M CA 1.277 56.447 55.300 -0.216 0.000 1.090 946 M CB -0.581 31.776 32.600 -0.405 0.000 1.418 946 M HN 0.320 nan 8.290 nan 0.000 0.486 947 H N -1.252 117.943 119.070 0.209 0.000 2.512 947 H HA 0.418 4.974 4.556 -0.001 0.000 0.276 947 H C -0.060 175.282 175.328 0.024 0.000 1.126 947 H CA -0.074 55.996 56.048 0.037 0.000 1.060 947 H CB 0.471 30.128 29.762 -0.174 0.000 1.646 947 H HN 0.254 nan 8.280 nan 0.000 0.571 948 R N 0.478 121.200 120.500 0.370 0.000 2.628 948 R HA 0.556 4.896 4.340 -0.001 0.000 0.288 948 R C -0.771 175.942 176.300 0.689 0.000 0.980 948 R CA -0.626 55.757 56.100 0.472 0.000 0.891 948 R CB 1.928 32.484 30.300 0.427 0.000 1.188 948 R HN 0.316 nan 8.270 nan 0.000 0.450 949 G N 2.088 111.384 108.800 0.828 0.000 2.642 949 G HA2 0.638 4.598 3.960 -0.001 0.000 0.293 949 G HA3 0.638 4.598 3.960 -0.001 0.000 0.293 949 G C -2.087 173.245 174.900 0.720 0.000 1.341 949 G CA -0.438 45.124 45.100 0.770 0.000 0.916 949 G HN 0.406 nan 8.290 nan 0.000 0.474 950 F N 0.016 120.194 119.950 0.379 0.000 2.581 950 F HA 0.735 5.262 4.527 -0.001 0.000 0.311 950 F C 0.225 176.189 175.800 0.273 0.000 1.113 950 F CA -0.094 58.017 58.000 0.186 0.000 0.935 950 F CB 2.351 41.415 39.000 0.107 0.000 1.232 950 F HN 0.874 nan 8.300 nan 0.000 0.445 951 G N 1.423 110.130 108.800 -0.155 0.000 2.727 951 G HA2 0.725 4.685 3.960 -0.001 0.000 0.289 951 G HA3 0.725 4.685 3.960 -0.001 0.000 0.289 951 G C -1.223 173.665 174.900 -0.020 0.000 1.418 951 G CA -0.549 44.657 45.100 0.178 0.000 0.818 951 G HN 1.238 nan 8.290 nan 0.000 0.486 952 G N -1.801 107.098 108.800 0.165 0.000 2.355 952 G HA2 0.535 4.495 3.960 -0.001 0.000 0.296 952 G HA3 0.535 4.495 3.960 -0.001 0.000 0.296 952 G C -2.120 172.924 174.900 0.240 0.000 1.507 952 G CA -0.640 44.564 45.100 0.174 0.000 0.823 952 G HN 1.226 nan 8.290 nan 0.000 0.569 953 F N 1.872 121.838 119.950 0.028 0.000 2.458 953 F HA 0.740 5.266 4.527 -0.001 0.000 0.336 953 F C 0.777 176.570 175.800 -0.012 0.000 1.114 953 F CA 0.938 58.857 58.000 -0.135 0.000 0.987 953 F CB 1.353 39.968 39.000 -0.641 0.000 1.130 953 F HN 2.159 nan 8.300 nan 0.000 0.458 954 A N 5.681 128.244 122.820 -0.428 0.000 5.167 954 A HA -0.318 4.002 4.320 -0.001 0.000 0.301 954 A C 1.470 178.976 177.584 -0.130 0.000 2.015 954 A CA 1.347 53.130 52.037 -0.424 0.000 0.715 954 A CB -1.537 16.886 19.000 -0.961 0.000 1.256 954 A HN 0.689 nan 8.150 nan 0.000 0.360 955 M N 0.529 120.067 119.600 -0.102 0.000 2.279 955 M HA -0.064 4.415 4.480 -0.001 0.000 0.264 955 M C 2.202 178.494 176.300 -0.015 0.000 1.062 955 M CA 2.079 57.312 55.300 -0.112 0.000 1.099 955 M CB -1.938 30.595 32.600 -0.112 0.000 1.394 955 M HN 1.022 nan 8.290 nan 0.000 0.426 956 G N -0.493 108.385 108.800 0.129 0.000 2.484 956 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.218 956 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.218 956 G C 1.568 176.565 174.900 0.161 0.000 1.130 956 G CA 0.810 46.018 45.100 0.179 0.000 0.784 956 G HN 0.540 nan 8.290 nan 0.000 0.543 957 G N 1.035 109.908 108.800 0.121 0.000 2.402 957 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.216 957 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.216 957 G C 1.720 176.728 174.900 0.180 0.000 1.162 957 G CA 0.798 45.981 45.100 0.139 0.000 0.777 957 G HN 0.424 nan 8.290 nan 0.000 0.539 958 L N 0.668 121.985 121.223 0.157 0.000 2.012 958 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 958 L C 2.990 180.007 176.870 0.246 0.000 1.073 958 L CA 2.300 57.246 54.840 0.176 0.000 0.748 958 L CB -0.589 41.303 42.059 -0.278 0.000 0.891 958 L HN 0.216 nan 8.230 nan 0.000 0.431 959 T N -0.890 113.737 114.554 0.121 0.000 2.699 959 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 959 T C 1.726 176.510 174.700 0.140 0.000 1.036 959 T CA 2.035 64.228 62.100 0.156 0.000 1.147 959 T CB -0.546 68.434 68.868 0.187 0.000 0.862 959 T HN 0.488 nan 8.240 nan 0.000 0.446 960 T N 0.476 115.133 114.554 0.171 0.000 2.684 960 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 960 T C 1.604 176.269 174.700 -0.059 0.000 1.036 960 T CA 1.393 63.559 62.100 0.110 0.000 1.148 960 T CB -0.502 68.451 68.868 0.143 0.000 0.863 960 T HN 0.591 nan 8.240 nan 0.000 0.436 961 W N -0.042 121.256 121.300 -0.004 0.000 2.358 961 W HA -0.022 4.638 4.660 -0.001 0.000 0.303 961 W C 2.049 178.281 176.519 -0.480 0.000 1.208 961 W CA 0.152 57.318 57.345 -0.299 0.000 1.274 961 W CB -0.532 28.758 29.460 -0.284 0.000 1.138 961 W HN 0.259 nan 8.180 nan 0.000 0.515 962 Y N -0.372 119.922 120.300 -0.009 0.000 2.293 962 Y HA -0.204 4.346 4.550 -0.001 0.000 0.291 962 Y C 2.339 178.063 175.900 -0.294 0.000 1.137 962 Y CA 1.203 59.230 58.100 -0.120 0.000 1.202 962 Y CB -0.939 37.564 38.460 0.072 0.000 0.990 962 Y HN -0.265 nan 8.280 nan 0.000 0.537 963 V N 0.009 119.865 119.914 -0.097 0.000 2.343 963 V HA -0.375 3.745 4.120 -0.001 0.000 0.247 963 V C 2.377 178.390 176.094 -0.135 0.000 1.051 963 V CA 2.085 64.283 62.300 -0.171 0.000 1.036 963 V CB -0.569 30.925 31.823 -0.549 0.000 0.654 963 V HN 0.479 nan 8.190 nan 0.000 0.451 964 M N 0.582 120.008 119.600 -0.289 0.000 2.080 964 M HA -0.168 4.312 4.480 -0.001 0.000 0.260 964 M C 2.168 178.176 176.300 -0.487 0.000 1.068 964 M CA 2.667 57.563 55.300 -0.674 0.000 1.109 964 M CB -0.144 31.781 32.600 -1.125 0.000 1.342 964 M HN 0.360 nan 8.290 nan 0.000 0.405 965 V N -1.618 117.993 119.914 -0.505 0.000 2.667 965 V HA -0.109 4.010 4.120 -0.001 0.000 0.252 965 V C 1.379 177.235 176.094 -0.396 0.000 1.065 965 V CA 1.854 63.868 62.300 -0.476 0.000 1.083 965 V CB -1.104 30.380 31.823 -0.564 0.000 0.692 965 V HN 0.528 nan 8.190 nan 0.000 0.468 966 N N -0.763 117.679 118.700 -0.430 0.000 2.254 966 N HA 0.171 4.911 4.740 -0.001 0.000 0.190 966 N C 0.529 175.905 175.510 -0.224 0.000 1.107 966 N CA 0.969 53.769 53.050 -0.417 0.000 0.869 966 N CB 0.783 38.730 38.487 -0.900 0.000 0.983 966 N HN 0.569 nan 8.380 nan 0.000 0.487 967 C N 0.443 119.671 119.300 -0.120 0.000 3.245 967 C HA 0.351 4.811 4.460 -0.001 0.000 0.254 967 C C 1.989 177.059 174.990 0.132 0.000 1.931 967 C CA -0.579 58.447 59.018 0.013 0.000 1.726 967 C CB -1.046 26.823 27.740 0.215 0.000 3.348 967 C HN 0.299 nan 8.230 nan 0.000 0.458 968 L N 2.003 123.257 121.223 0.050 0.000 2.187 968 L HA -0.166 4.174 4.340 -0.001 0.000 0.213 968 L C 2.513 179.472 176.870 0.148 0.000 1.100 968 L CA 1.981 56.900 54.840 0.131 0.000 0.765 968 L CB -0.184 41.855 42.059 -0.034 0.000 0.904 968 L HN 0.532 nan 8.230 nan 0.000 0.437 969 D N -1.203 119.235 120.400 0.064 0.000 2.218 969 D HA -0.265 4.375 4.640 -0.001 0.000 0.204 969 D C 1.624 178.121 176.300 0.328 0.000 0.976 969 D CA 1.597 55.662 54.000 0.109 0.000 0.853 969 D CB -0.284 40.505 40.800 -0.019 0.000 0.939 969 D HN 0.310 nan 8.370 nan 0.000 0.481 970 Y N -0.043 120.334 120.300 0.129 0.000 2.462 970 Y HA 0.359 4.908 4.550 -0.001 0.000 0.253 970 Y C 0.582 176.603 175.900 0.202 0.000 1.095 970 Y CA -0.704 57.478 58.100 0.137 0.000 1.283 970 Y CB 0.842 39.357 38.460 0.092 0.000 1.138 970 Y HN -0.194 nan 8.280 nan 0.000 0.522 971 V N -0.372 119.782 119.914 0.399 0.000 2.686 971 V HA 0.625 4.744 4.120 -0.001 0.000 0.306 971 V C 0.381 176.576 176.094 0.169 0.000 1.065 971 V CA -0.355 62.123 62.300 0.297 0.000 0.894 971 V CB 1.523 33.540 31.823 0.323 0.000 1.004 971 V HN 0.050 nan 8.190 nan 0.000 0.424 972 A N 3.280 126.143 122.820 0.071 0.000 2.085 972 A HA 0.405 4.724 4.320 -0.001 0.000 0.208 972 A C 0.202 177.614 177.584 -0.287 0.000 1.191 972 A CA 0.627 52.675 52.037 0.017 0.000 0.799 972 A CB 0.239 19.274 19.000 0.059 0.000 0.877 972 A HN 0.666 nan 8.150 nan 0.000 0.473 973 Y N -1.085 118.945 120.300 -0.449 0.000 2.364 973 Y HA 0.621 5.171 4.550 -0.001 0.000 0.340 973 Y C -0.954 174.515 175.900 -0.719 0.000 0.975 973 Y CA -0.987 56.734 58.100 -0.632 0.000 1.089 973 Y CB 1.426 39.215 38.460 -1.119 0.000 1.192 973 Y HN 0.132 nan 8.280 nan 0.000 0.454 974 F N 3.550 123.618 119.950 0.196 0.000 2.547 974 F HA 0.508 5.035 4.527 -0.001 0.000 0.316 974 F C -0.099 176.001 175.800 0.501 0.000 1.121 974 F CA -0.919 57.283 58.000 0.336 0.000 0.911 974 F CB 1.942 41.022 39.000 0.133 0.000 1.179 974 F HN 0.314 nan 8.300 nan 0.000 0.443 975 M N 6.278 126.289 119.600 0.685 0.000 2.389 975 M HA 0.327 4.807 4.480 -0.001 0.000 0.206 975 M C -2.879 173.630 176.300 0.349 0.000 0.976 975 M CA -1.790 53.864 55.300 0.591 0.000 0.648 975 M CB 0.941 33.896 32.600 0.592 0.000 1.474 975 M HN 0.127 nan 8.290 nan 0.000 0.398 976 P HA 0.238 nan 4.420 nan 0.000 0.276 976 P C -1.357 176.073 177.300 0.216 0.000 1.243 976 P CA 0.022 63.105 63.100 -0.030 0.000 0.768 976 P CB 0.665 31.952 31.700 -0.688 0.000 0.856 977 L N 2.661 124.047 121.223 0.273 0.000 2.319 977 L HA 0.279 4.618 4.340 -0.001 0.000 0.281 977 L C 0.590 177.702 176.870 0.402 0.000 1.005 977 L CA -0.691 54.368 54.840 0.365 0.000 0.828 977 L CB 1.170 43.437 42.059 0.346 0.000 1.227 977 L HN 0.345 nan 8.230 nan 0.000 0.415 978 S N 1.741 117.699 115.700 0.431 0.000 3.631 978 S HA -0.137 4.333 4.470 -0.001 0.000 0.366 978 S C 0.216 175.040 174.600 0.373 0.000 0.993 978 S CA 0.717 59.182 58.200 0.442 0.000 1.167 978 S CB -1.047 62.469 63.200 0.528 0.000 0.909 978 S HN 1.096 nan 8.310 nan 0.000 0.478 979 G N 0.665 109.701 108.800 0.393 0.000 2.755 979 G HA2 0.555 4.514 3.960 -0.001 0.000 0.297 979 G HA3 0.555 4.514 3.960 -0.001 0.000 0.297 979 G C -1.230 174.009 174.900 0.565 0.000 1.441 979 G CA -0.396 44.933 45.100 0.381 0.000 0.964 979 G HN 0.262 nan 8.290 nan 0.000 0.540 980 D N -0.404 120.272 120.400 0.460 0.000 2.440 980 D HA 0.381 5.021 4.640 -0.001 0.000 0.258 980 D C -1.016 175.384 176.300 0.167 0.000 1.092 980 D CA -0.854 53.327 54.000 0.302 0.000 1.016 980 D CB 1.788 42.725 40.800 0.229 0.000 1.141 980 D HN 0.202 nan 8.370 nan 0.000 0.552 981 Y N 0.546 120.566 120.300 -0.467 0.000 2.425 981 Y HA 0.290 4.839 4.550 -0.001 0.000 0.347 981 Y C -1.058 174.921 175.900 0.131 0.000 0.976 981 Y CA -1.769 56.126 58.100 -0.342 0.000 1.190 981 Y CB 0.423 38.410 38.460 -0.789 0.000 1.136 981 Y HN 0.258 nan 8.280 nan 0.000 0.517 982 W N 8.330 129.618 121.300 -0.021 0.000 1.912 982 W HA 0.266 4.926 4.660 -0.001 0.000 0.399 982 W C -1.178 175.235 176.519 -0.178 0.000 0.800 982 W CA -1.239 56.056 57.345 -0.084 0.000 1.593 982 W CB -1.039 28.464 29.460 0.071 0.000 1.769 982 W HN 0.560 nan 8.180 nan 0.000 0.281 983 Y N 1.405 121.384 120.300 -0.535 0.000 2.412 983 Y HA 0.519 5.069 4.550 -0.001 0.000 0.339 983 Y C 0.039 175.649 175.900 -0.482 0.000 1.151 983 Y CA -0.323 57.433 58.100 -0.574 0.000 1.355 983 Y CB 0.726 38.592 38.460 -0.989 0.000 1.120 983 Y HN 0.409 nan 8.280 nan 0.000 0.529 984 G N 3.249 111.750 108.800 -0.498 0.000 2.306 984 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.340 984 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.340 984 G C -0.675 174.063 174.900 -0.269 0.000 1.630 984 G CA -0.883 43.973 45.100 -0.407 0.000 0.937 984 G HN 0.361 nan 8.290 nan 0.000 0.693 985 N N -0.439 118.123 118.700 -0.230 0.000 2.398 985 N HA 0.137 4.877 4.740 -0.001 0.000 0.188 985 N C 0.924 176.346 175.510 -0.146 0.000 1.122 985 N CA 1.030 53.973 53.050 -0.177 0.000 0.866 985 N CB 0.527 38.920 38.487 -0.156 0.000 0.970 985 N HN 1.063 nan 8.380 nan 0.000 0.462 986 S N -1.609 114.006 115.700 -0.143 0.000 2.607 986 S HA 0.488 4.957 4.470 -0.001 0.000 0.273 986 S C -2.552 171.980 174.600 -0.113 0.000 1.148 986 S CA -1.124 57.007 58.200 -0.114 0.000 0.833 986 S CB 2.572 65.716 63.200 -0.094 0.000 1.130 986 S HN -0.316 nan 8.310 nan 0.000 0.470 987 P HA -0.053 nan 4.420 nan 0.000 0.218 987 P C 1.119 178.370 177.300 -0.081 0.000 1.149 987 P CA 1.266 64.311 63.100 -0.092 0.000 0.817 987 P CB 0.009 31.663 31.700 -0.076 0.000 0.785 988 Q N -0.433 119.326 119.800 -0.069 0.000 2.124 988 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 988 Q C 1.829 177.792 176.000 -0.061 0.000 0.977 988 Q CA 1.487 57.257 55.803 -0.055 0.000 0.850 988 Q CB -1.083 27.627 28.738 -0.047 0.000 0.901 988 Q HN 0.261 nan 8.270 nan 0.000 0.429 989 D N 0.300 120.650 120.400 -0.084 0.000 2.117 989 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 989 D C 1.552 177.813 176.300 -0.065 0.000 0.987 989 D CA 1.122 55.065 54.000 -0.095 0.000 0.829 989 D CB -0.031 40.671 40.800 -0.163 0.000 0.961 989 D HN 0.248 nan 8.370 nan 0.000 0.460 990 K N 0.644 120.993 120.400 -0.086 0.000 2.002 990 K HA -0.051 4.269 4.320 -0.001 0.000 0.209 990 K C 2.192 178.806 176.600 0.024 0.000 1.048 990 K CA 1.271 57.538 56.287 -0.034 0.000 0.930 990 K CB -0.162 32.277 32.500 -0.102 0.000 0.714 990 K HN 0.028 nan 8.250 nan 0.000 0.438 991 A N 2.063 124.855 122.820 -0.046 0.000 1.902 991 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 991 A C 1.807 179.354 177.584 -0.062 0.000 1.181 991 A CA 1.726 53.729 52.037 -0.056 0.000 0.623 991 A CB -0.522 18.452 19.000 -0.043 0.000 0.818 991 A HN 0.236 nan 8.150 nan 0.000 0.443 992 N N -0.063 118.608 118.700 -0.048 0.000 2.223 992 N HA -0.113 4.627 4.740 -0.001 0.000 0.185 992 N C 1.988 177.464 175.510 -0.057 0.000 1.016 992 N CA 1.444 54.456 53.050 -0.063 0.000 0.863 992 N CB -0.493 37.971 38.487 -0.038 0.000 0.983 992 N HN 0.502 nan 8.380 nan 0.000 0.429 993 S N 0.649 116.363 115.700 0.023 0.000 2.368 993 S HA 0.016 4.486 4.470 -0.001 0.000 0.225 993 S C 1.970 176.520 174.600 -0.084 0.000 1.030 993 S CA 0.598 58.831 58.200 0.054 0.000 0.999 993 S CB -0.206 63.166 63.200 0.287 0.000 0.844 993 S HN 0.221 nan 8.310 nan 0.000 0.459 994 I N 1.714 122.220 120.570 -0.106 0.000 2.226 994 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 994 I C 2.863 178.790 176.117 -0.317 0.000 1.100 994 I CA 1.134 62.297 61.300 -0.229 0.000 1.374 994 I CB -0.571 37.324 38.000 -0.174 0.000 1.057 994 I HN 0.399 nan 8.210 nan 0.000 0.413 995 A N 0.499 123.100 122.820 -0.364 0.000 1.908 995 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 995 A C 2.207 179.538 177.584 -0.422 0.000 1.181 995 A CA 1.883 53.509 52.037 -0.685 0.000 0.627 995 A CB -0.618 17.932 19.000 -0.750 0.000 0.818 995 A HN 0.461 nan 8.150 nan 0.000 0.445 996 E N -0.389 119.663 120.200 -0.246 0.000 2.106 996 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 996 E C 2.279 178.778 176.600 -0.168 0.000 0.984 996 E CA 0.816 57.124 56.400 -0.154 0.000 0.806 996 E CB -0.264 29.378 29.700 -0.097 0.000 0.750 996 E HN 0.630 nan 8.360 nan 0.000 0.458 997 A N 1.099 123.787 122.820 -0.218 0.000 1.902 997 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 997 A C 2.156 179.591 177.584 -0.249 0.000 1.181 997 A CA 1.029 52.925 52.037 -0.234 0.000 0.623 997 A CB -0.535 18.290 19.000 -0.291 0.000 0.818 997 A HN 0.134 nan 8.150 nan 0.000 0.443 998 I N 0.120 120.494 120.570 -0.327 0.000 2.179 998 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 998 I C 2.283 178.306 176.117 -0.156 0.000 1.088 998 I CA 1.724 62.814 61.300 -0.349 0.000 1.357 998 I CB -0.594 37.098 38.000 -0.513 0.000 1.051 998 I HN 0.455 nan 8.210 nan 0.000 0.409 999 N N 0.297 118.940 118.700 -0.095 0.000 2.069 999 N HA -0.175 4.564 4.740 -0.001 0.000 0.191 999 N C 1.948 177.427 175.510 -0.051 0.000 1.031 999 N CA 0.849 53.881 53.050 -0.030 0.000 0.852 999 N CB -0.071 38.413 38.487 -0.006 0.000 1.018 999 N HN 0.230 nan 8.380 nan 0.000 0.423 1000 R N 0.905 121.360 120.500 -0.075 0.000 2.120 1000 R HA -0.060 4.280 4.340 -0.001 0.000 0.234 1000 R C 2.459 178.723 176.300 -0.061 0.000 1.123 1000 R CA 1.176 57.236 56.100 -0.066 0.000 0.975 1000 R CB -0.767 29.485 30.300 -0.081 0.000 0.866 1000 R HN 0.379 nan 8.270 nan 0.000 0.446 1001 S N -0.795 114.858 115.700 -0.078 0.000 2.447 1001 S HA -0.030 4.439 4.470 -0.001 0.000 0.233 1001 S C 1.616 176.203 174.600 -0.022 0.000 1.006 1001 S CA 1.104 59.271 58.200 -0.055 0.000 0.957 1001 S CB -0.068 63.088 63.200 -0.073 0.000 0.773 1001 S HN 0.498 nan 8.310 nan 0.000 0.507 1002 G N 0.818 109.604 108.800 -0.023 0.000 2.189 1002 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.267 1002 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.267 1002 G C 0.029 174.937 174.900 0.013 0.000 0.975 1002 G CA 0.478 45.575 45.100 -0.005 0.000 0.644 1002 G HN 0.584 nan 8.290 nan 0.000 0.537 1003 L N 1.579 122.820 121.223 0.029 0.000 2.461 1003 L HA 0.463 4.803 4.340 -0.001 0.000 0.272 1003 L C 1.551 178.473 176.870 0.087 0.000 1.197 1003 L CA 0.195 55.080 54.840 0.076 0.000 0.836 1003 L CB 0.926 43.075 42.059 0.151 0.000 1.105 1003 L HN 0.449 nan 8.230 nan 0.000 0.477 1004 S N 1.310 117.028 115.700 0.030 0.000 2.632 1004 S HA 0.178 4.647 4.470 -0.001 0.000 0.267 1004 S C 0.732 175.231 174.600 -0.168 0.000 1.276 1004 S CA -0.660 57.517 58.200 -0.039 0.000 0.998 1004 S CB 0.980 64.141 63.200 -0.065 0.000 0.953 1004 S HN 0.603 nan 8.310 nan 0.000 0.547 1005 K N 0.198 120.435 120.400 -0.273 0.000 2.442 1005 K HA 0.036 4.355 4.320 -0.001 0.000 0.198 1005 K C 1.333 177.484 176.600 -0.749 0.000 1.044 1005 K CA 0.642 56.570 56.287 -0.598 0.000 0.948 1005 K CB -0.078 32.219 32.500 -0.339 0.000 0.762 1005 K HN 0.370 nan 8.250 nan 0.000 0.472 1006 R N 0.797 121.029 120.500 -0.447 0.000 2.334 1006 R HA 0.058 4.398 4.340 -0.001 0.000 0.220 1006 R C 0.337 176.466 176.300 -0.284 0.000 0.917 1006 R CA 0.460 56.378 56.100 -0.304 0.000 1.073 1006 R CB 0.172 30.430 30.300 -0.071 0.000 1.056 1006 R HN 0.345 nan 8.270 nan 0.000 0.506 1007 E N -0.367 119.539 120.200 -0.489 0.000 2.630 1007 E HA 0.100 4.450 4.350 -0.001 0.000 0.218 1007 E C -0.903 175.557 176.600 -0.233 0.000 0.977 1007 E CA -0.128 56.149 56.400 -0.205 0.000 1.038 1007 E CB 0.704 30.383 29.700 -0.034 0.000 1.051 1007 E HN 0.196 nan 8.360 nan 0.000 0.487 1008 Y N -2.089 117.820 120.300 -0.651 0.000 2.581 1008 Y HA 0.657 5.207 4.550 -0.001 0.000 0.337 1008 Y C -1.308 173.958 175.900 -1.057 0.000 1.108 1008 Y CA -1.786 56.009 58.100 -0.509 0.000 1.033 1008 Y CB 0.877 39.245 38.460 -0.154 0.000 1.318 1008 Y HN -0.262 nan 8.280 nan 0.000 0.459 1009 F N 1.272 121.122 119.950 -0.166 0.000 2.588 1009 F HA 0.649 5.176 4.527 -0.001 0.000 0.314 1009 F C -1.185 174.643 175.800 0.046 0.000 1.134 1009 F CA -1.158 56.610 58.000 -0.387 0.000 0.961 1009 F CB 2.479 40.849 39.000 -1.051 0.000 1.239 1009 F HN 0.430 nan 8.300 nan 0.000 0.448 1010 V N 3.760 123.895 119.914 0.368 0.000 2.407 1010 V HA 0.357 4.477 4.120 -0.001 0.000 0.291 1010 V C -1.275 175.277 176.094 0.764 0.000 1.018 1010 V CA -0.670 61.958 62.300 0.548 0.000 0.842 1010 V CB 1.754 33.814 31.823 0.395 0.000 0.996 1010 V HN 0.557 nan 8.190 nan 0.000 0.426 1011 F N 5.203 125.571 119.950 0.697 0.000 2.359 1011 F HA 0.790 5.316 4.527 -0.001 0.000 0.370 1011 F C 0.455 176.549 175.800 0.489 0.000 1.077 1011 F CA -0.989 57.427 58.000 0.693 0.000 1.136 1011 F CB 0.747 40.254 39.000 0.845 0.000 1.387 1011 F HN 0.560 nan 8.300 nan 0.000 0.468 1012 A N 3.769 126.967 122.820 0.630 0.000 2.302 1012 A HA 0.924 5.243 4.320 -0.001 0.000 0.285 1012 A C -0.729 177.215 177.584 0.600 0.000 1.105 1012 A CA 0.141 52.507 52.037 0.549 0.000 0.816 1012 A CB 0.594 19.868 19.000 0.457 0.000 1.067 1012 A HN 1.181 nan 8.150 nan 0.000 0.489 1013 A N 0.299 123.408 122.820 0.481 0.000 2.594 1013 A HA 0.836 5.155 4.320 -0.001 0.000 0.295 1013 A C -0.389 177.244 177.584 0.082 0.000 1.071 1013 A CA 0.192 52.321 52.037 0.153 0.000 0.685 1013 A CB 1.491 20.484 19.000 -0.011 0.000 1.285 1013 A HN 1.602 nan 8.150 nan 0.000 0.405 1014 T N -0.742 113.620 114.554 -0.320 0.000 2.648 1014 T HA 0.700 5.050 4.350 -0.001 0.000 0.304 1014 T C -0.163 174.240 174.700 -0.494 0.000 1.312 1014 T CA 0.237 62.230 62.100 -0.178 0.000 1.023 1014 T CB 1.365 70.303 68.868 0.116 0.000 1.612 1014 T HN 1.828 nan 8.240 nan 0.000 0.487 1015 G N 0.494 109.184 108.800 -0.184 0.000 2.417 1015 G HA2 0.478 4.438 3.960 -0.001 0.000 0.334 1015 G HA3 0.478 4.438 3.960 -0.001 0.000 0.334 1015 G C 1.104 175.826 174.900 -0.295 0.000 1.150 1015 G CA 0.265 45.215 45.100 -0.249 0.000 0.923 1015 G HN 0.935 nan 8.290 nan 0.000 0.485 1016 S N -0.045 115.482 115.700 -0.288 0.000 2.474 1016 S HA -0.037 4.433 4.470 -0.001 0.000 0.235 1016 S C 1.002 175.658 174.600 0.093 0.000 0.997 1016 S CA 1.046 59.195 58.200 -0.085 0.000 0.949 1016 S CB 0.106 63.279 63.200 -0.045 0.000 0.766 1016 S HN 0.494 nan 8.310 nan 0.000 0.517 1017 E N 1.322 121.533 120.200 0.017 0.000 2.499 1017 E HA 0.219 4.569 4.350 -0.001 0.000 0.199 1017 E C -0.638 176.035 176.600 0.121 0.000 1.016 1017 E CA -0.066 56.373 56.400 0.065 0.000 0.933 1017 E CB 0.055 29.764 29.700 0.015 0.000 1.050 1017 E HN 0.543 nan 8.360 nan 0.000 0.462 1018 D N 1.262 121.760 120.400 0.164 0.000 2.280 1018 D HA 0.065 4.705 4.640 -0.001 0.000 0.243 1018 D C 1.759 178.217 176.300 0.264 0.000 1.129 1018 D CA -0.314 53.841 54.000 0.259 0.000 0.848 1018 D CB 1.068 42.044 40.800 0.292 0.000 1.107 1018 D HN 0.035 nan 8.370 nan 0.000 0.471 1019 I N 1.754 122.441 120.570 0.195 0.000 2.300 1019 I HA -0.263 3.907 4.170 -0.001 0.000 0.252 1019 I C 1.777 177.990 176.117 0.159 0.000 1.119 1019 I CA 1.391 62.761 61.300 0.117 0.000 1.384 1019 I CB -0.316 37.686 38.000 0.004 0.000 1.062 1019 I HN 0.264 nan 8.210 nan 0.000 0.426 1020 A N 0.044 123.004 122.820 0.234 0.000 2.168 1020 A HA -0.160 4.160 4.320 -0.001 0.000 0.215 1020 A C 2.229 180.028 177.584 0.358 0.000 1.152 1020 A CA 0.749 52.956 52.037 0.284 0.000 0.716 1020 A CB -0.985 18.233 19.000 0.364 0.000 0.794 1020 A HN 0.631 nan 8.150 nan 0.000 0.465 1021 Y N 0.996 121.422 120.300 0.210 0.000 2.207 1021 Y HA -0.190 4.360 4.550 -0.001 0.000 0.287 1021 Y C 2.549 178.547 175.900 0.163 0.000 1.156 1021 Y CA 0.716 58.947 58.100 0.218 0.000 1.182 1021 Y CB -0.927 37.625 38.460 0.153 0.000 0.979 1021 Y HN 0.344 nan 8.280 nan 0.000 0.521 1022 A N 0.258 123.168 122.820 0.151 0.000 1.978 1022 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 1022 A C 2.059 179.660 177.584 0.029 0.000 1.170 1022 A CA 1.952 53.992 52.037 0.005 0.000 0.636 1022 A CB -0.497 18.504 19.000 0.002 0.000 0.810 1022 A HN 0.574 nan 8.150 nan 0.000 0.448 1023 N N -1.184 117.576 118.700 0.100 0.000 2.402 1023 N HA 0.101 4.841 4.740 -0.001 0.000 0.174 1023 N C 1.708 177.278 175.510 0.100 0.000 1.027 1023 N CA 0.873 53.972 53.050 0.081 0.000 0.891 1023 N CB -0.250 38.306 38.487 0.115 0.000 1.016 1023 N HN 0.488 nan 8.380 nan 0.000 0.439 1024 M N 0.673 120.385 119.600 0.187 0.000 2.132 1024 M HA -0.103 4.376 4.480 -0.001 0.000 0.263 1024 M C 1.820 178.128 176.300 0.014 0.000 1.065 1024 M CA 1.230 56.612 55.300 0.136 0.000 1.122 1024 M CB -0.317 32.444 32.600 0.269 0.000 1.365 1024 M HN 0.032 nan 8.290 nan 0.000 0.411 1025 N N 0.261 119.049 118.700 0.147 0.000 2.069 1025 N HA -0.109 4.630 4.740 -0.001 0.000 0.191 1025 N C -1.087 174.419 175.510 -0.007 0.000 1.031 1025 N CA 1.614 54.739 53.050 0.124 0.000 0.852 1025 N CB -0.906 37.656 38.487 0.125 0.000 1.018 1025 N HN 0.071 nan 8.380 nan 0.000 0.423 1026 P HA -0.165 nan 4.420 nan 0.000 0.216 1026 P C 1.126 178.388 177.300 -0.064 0.000 1.150 1026 P CA 1.191 64.262 63.100 -0.048 0.000 0.837 1026 P CB -0.078 31.589 31.700 -0.054 0.000 0.786 1027 Q N -0.493 119.254 119.800 -0.088 0.000 2.050 1027 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 1027 Q C 1.953 177.889 176.000 -0.107 0.000 0.980 1027 Q CA 1.392 57.116 55.803 -0.131 0.000 0.840 1027 Q CB -0.375 28.237 28.738 -0.209 0.000 0.898 1027 Q HN 0.077 nan 8.270 nan 0.000 0.424 1028 I N 1.453 121.953 120.570 -0.116 0.000 2.208 1028 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 1028 I C 2.234 178.375 176.117 0.040 0.000 1.097 1028 I CA 1.366 62.647 61.300 -0.031 0.000 1.363 1028 I CB -1.223 36.566 38.000 -0.352 0.000 1.051 1028 I HN 0.313 nan 8.210 nan 0.000 0.413 1029 E N 0.906 121.095 120.200 -0.019 0.000 2.077 1029 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 1029 E C 2.318 178.930 176.600 0.020 0.000 0.989 1029 E CA 1.436 57.831 56.400 -0.009 0.000 0.800 1029 E CB -0.190 29.496 29.700 -0.025 0.000 0.746 1029 E HN 0.473 nan 8.360 nan 0.000 0.452 1030 A N 0.870 123.691 122.820 0.002 0.000 1.930 1030 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 1030 A C 2.271 179.880 177.584 0.042 0.000 1.175 1030 A CA 1.432 53.473 52.037 0.006 0.000 0.627 1030 A CB -0.465 18.518 19.000 -0.028 0.000 0.815 1030 A HN 0.161 nan 8.150 nan 0.000 0.443 1031 M N -0.709 118.913 119.600 0.037 0.000 2.159 1031 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 1031 M C 2.053 178.486 176.300 0.222 0.000 1.063 1031 M CA 1.493 56.811 55.300 0.030 0.000 1.110 1031 M CB -0.290 32.130 32.600 -0.301 0.000 1.374 1031 M HN 0.297 nan 8.290 nan 0.000 0.411 1032 K N 0.317 120.905 120.400 0.314 0.000 2.152 1032 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 1032 K C 1.936 178.682 176.600 0.244 0.000 1.048 1032 K CA 1.423 57.921 56.287 0.350 0.000 0.933 1032 K CB -0.219 32.371 32.500 0.149 0.000 0.721 1032 K HN 0.317 nan 8.250 nan 0.000 0.447 1033 A N 1.084 124.002 122.820 0.164 0.000 2.168 1033 A HA 0.026 4.346 4.320 -0.001 0.000 0.215 1033 A C 0.908 178.580 177.584 0.148 0.000 1.152 1033 A CA 0.352 52.464 52.037 0.124 0.000 0.716 1033 A CB -0.262 18.783 19.000 0.075 0.000 0.794 1033 A HN 0.110 nan 8.150 nan 0.000 0.465 1034 L N 0.462 121.809 121.223 0.207 0.000 2.426 1034 L HA 0.147 4.487 4.340 -0.001 0.000 0.271 1034 L C -0.992 176.020 176.870 0.236 0.000 1.169 1034 L CA -1.546 53.442 54.840 0.248 0.000 0.836 1034 L CB 0.572 42.817 42.059 0.310 0.000 1.112 1034 L HN 0.121 nan 8.230 nan 0.000 0.465 1035 P HA -0.140 nan 4.420 nan 0.000 0.226 1035 P C 0.828 178.070 177.300 -0.097 0.000 1.153 1035 P CA 1.310 64.410 63.100 0.000 0.000 0.777 1035 P CB 0.053 31.688 31.700 -0.108 0.000 0.794 1036 H N -1.456 117.539 119.070 -0.124 0.000 2.524 1036 H HA 0.126 4.682 4.556 -0.001 0.000 0.282 1036 H C 0.187 175.208 175.328 -0.513 0.000 1.016 1036 H CA 0.640 56.487 56.048 -0.335 0.000 1.270 1036 H CB -0.586 28.834 29.762 -0.570 0.000 1.394 1036 H HN 0.152 nan 8.280 nan 0.000 0.568 1037 F N 0.530 120.580 119.950 0.166 0.000 2.529 1037 F HA 0.300 4.826 4.527 -0.001 0.000 0.320 1037 F C -0.589 175.335 175.800 0.207 0.000 1.118 1037 F CA -1.366 56.724 58.000 0.149 0.000 0.915 1037 F CB 1.633 40.670 39.000 0.062 0.000 1.161 1037 F HN -0.154 nan 8.300 nan 0.000 0.445 1038 D N 2.393 123.020 120.400 0.378 0.000 2.414 1038 D HA 0.097 4.737 4.640 -0.001 0.000 0.232 1038 D C -1.066 175.479 176.300 0.410 0.000 1.070 1038 D CA -0.267 53.921 54.000 0.313 0.000 0.839 1038 D CB 1.032 41.932 40.800 0.167 0.000 1.079 1038 D HN 0.402 nan 8.370 nan 0.000 0.521 1039 Y N 2.448 122.939 120.300 0.318 0.000 2.436 1039 Y HA 0.382 4.932 4.550 -0.001 0.000 0.343 1039 Y C 0.127 176.168 175.900 0.236 0.000 1.008 1039 Y CA 0.485 58.756 58.100 0.285 0.000 1.241 1039 Y CB 0.659 39.227 38.460 0.181 0.000 1.153 1039 Y HN 0.278 nan 8.280 nan 0.000 0.521 1040 T N 2.375 116.837 114.554 -0.153 0.000 3.094 1040 T HA 0.120 4.469 4.350 -0.001 0.000 0.373 1040 T C 0.243 174.821 174.700 -0.203 0.000 1.806 1040 T CA -0.138 61.898 62.100 -0.106 0.000 1.107 1040 T CB -0.112 68.778 68.868 0.038 0.000 1.632 1040 T HN 0.560 nan 8.240 nan 0.000 0.488 1041 S N 1.456 116.794 115.700 -0.603 0.000 2.562 1041 S HA 0.128 4.598 4.470 -0.001 0.000 0.221 1041 S C 0.524 174.863 174.600 -0.435 0.000 0.975 1041 S CA 0.289 57.965 58.200 -0.874 0.000 0.918 1041 S CB -0.089 62.213 63.200 -1.497 0.000 0.772 1041 S HN 0.697 nan 8.310 nan 0.000 0.531 1042 D N 1.314 121.590 120.400 -0.206 0.000 2.435 1042 D HA 0.151 4.791 4.640 -0.001 0.000 0.230 1042 D C -0.222 175.934 176.300 -0.240 0.000 1.215 1042 D CA -0.823 53.026 54.000 -0.250 0.000 0.947 1042 D CB -0.290 40.444 40.800 -0.110 0.000 1.048 1042 D HN 0.099 nan 8.370 nan 0.000 0.512 1043 F N 1.287 120.859 119.950 -0.630 0.000 2.771 1043 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 1043 F C 2.521 178.159 175.800 -0.270 0.000 1.177 1043 F CA 0.214 58.065 58.000 -0.248 0.000 1.450 1043 F CB -0.959 38.045 39.000 0.007 0.000 1.114 1043 F HN 0.354 nan 8.300 nan 0.000 0.587 1044 S N -0.850 114.620 115.700 -0.385 0.000 2.522 1044 S HA -0.046 4.424 4.470 -0.001 0.000 0.227 1044 S C 1.498 176.128 174.600 0.050 0.000 0.986 1044 S CA 0.572 58.764 58.200 -0.012 0.000 0.929 1044 S CB -0.145 63.109 63.200 0.091 0.000 0.769 1044 S HN 0.422 nan 8.310 nan 0.000 0.529 1045 K N -0.183 120.241 120.400 0.040 0.000 2.502 1045 K HA 0.386 4.706 4.320 -0.001 0.000 0.211 1045 K C 0.807 177.467 176.600 0.100 0.000 1.259 1045 K CA 0.351 56.677 56.287 0.065 0.000 0.983 1045 K CB 1.430 33.956 32.500 0.044 0.000 1.054 1045 K HN 0.397 nan 8.250 nan 0.000 0.572 1046 G N 1.223 110.123 108.800 0.167 0.000 2.650 1046 G HA2 0.138 4.097 3.960 -0.001 0.000 0.310 1046 G HA3 0.138 4.097 3.960 -0.001 0.000 0.310 1046 G C -1.237 173.823 174.900 0.266 0.000 1.270 1046 G CA -0.399 44.810 45.100 0.183 0.000 0.810 1046 G HN 0.093 nan 8.290 nan 0.000 0.493 1047 N N -1.673 117.159 118.700 0.220 0.000 2.193 1047 N HA 0.283 5.023 4.740 -0.001 0.000 0.236 1047 N C -0.957 174.705 175.510 0.254 0.000 1.347 1047 N CA -0.206 52.827 53.050 -0.028 0.000 0.812 1047 N CB 0.820 38.993 38.487 -0.523 0.000 1.297 1047 N HN 0.407 nan 8.380 nan 0.000 0.499 1048 F N 1.209 121.336 119.950 0.294 0.000 2.605 1048 F HA 0.641 5.168 4.527 -0.001 0.000 0.320 1048 F C -2.110 173.741 175.800 0.085 0.000 1.159 1048 F CA -1.415 56.739 58.000 0.256 0.000 0.999 1048 F CB 1.148 40.299 39.000 0.252 0.000 1.258 1048 F HN 0.001 nan 8.300 nan 0.000 0.464 1049 Y N 6.046 126.161 120.300 -0.308 0.000 2.571 1049 Y HA 0.622 5.171 4.550 -0.001 0.000 0.341 1049 Y C -2.306 173.355 175.900 -0.398 0.000 1.076 1049 Y CA -1.677 55.949 58.100 -0.790 0.000 1.029 1049 Y CB 1.717 39.651 38.460 -0.876 0.000 1.308 1049 Y HN 0.449 nan 8.280 nan 0.000 0.461 1050 F N 6.992 126.363 119.950 -0.966 0.000 2.610 1050 F HA 0.477 5.004 4.527 -0.001 0.000 0.355 1050 F C -1.935 173.436 175.800 -0.714 0.000 1.140 1050 F CA -1.417 56.252 58.000 -0.552 0.000 1.037 1050 F CB 0.799 39.629 39.000 -0.282 0.000 1.287 1050 F HN 0.483 nan 8.300 nan 0.000 0.457 1051 L N 7.020 127.941 121.223 -0.503 0.000 2.290 1051 L HA 0.675 5.014 4.340 -0.001 0.000 0.284 1051 L C -1.317 175.132 176.870 -0.702 0.000 1.078 1051 L CA -0.317 54.268 54.840 -0.425 0.000 0.815 1051 L CB 0.866 42.970 42.059 0.074 0.000 1.162 1051 L HN 0.383 nan 8.230 nan 0.000 0.435 1052 V N 5.487 124.981 119.914 -0.700 0.000 2.378 1052 V HA 0.552 4.672 4.120 -0.001 0.000 0.288 1052 V C 0.294 176.066 176.094 -0.536 0.000 1.016 1052 V CA -0.563 61.257 62.300 -0.800 0.000 0.840 1052 V CB 1.355 32.632 31.823 -0.910 0.000 0.994 1052 V HN 0.888 nan 8.190 nan 0.000 0.431 1053 A N 7.642 130.085 122.820 -0.629 0.000 2.269 1053 A HA 0.737 5.057 4.320 -0.001 0.000 0.302 1053 A C -2.556 174.754 177.584 -0.457 0.000 1.266 1053 A CA -1.574 50.057 52.037 -0.676 0.000 0.894 1053 A CB 0.211 18.502 19.000 -1.183 0.000 1.147 1053 A HN 0.611 nan 8.150 nan 0.000 0.537 1054 P HA 0.264 nan 4.420 nan 0.000 0.267 1054 P C 1.112 178.322 177.300 -0.150 0.000 1.209 1054 P CA 1.711 64.728 63.100 -0.138 0.000 0.763 1054 P CB 0.829 32.511 31.700 -0.030 0.000 0.816 1055 G N 2.308 111.020 108.800 -0.145 0.000 2.199 1055 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.254 1055 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.254 1055 G C 0.409 175.121 174.900 -0.314 0.000 0.982 1055 G CA 0.012 45.029 45.100 -0.139 0.000 0.632 1055 G HN 0.848 nan 8.290 nan 0.000 0.529 1056 A N 0.666 123.185 122.820 -0.502 0.000 2.363 1056 A HA 0.757 5.076 4.320 -0.001 0.000 0.270 1056 A C 0.842 178.174 177.584 -0.421 0.000 1.121 1056 A CA 1.154 52.612 52.037 -0.964 0.000 0.800 1056 A CB 0.416 18.963 19.000 -0.755 0.000 1.052 1056 A HN 1.643 nan 8.150 nan 0.000 0.493 1057 T N -0.705 113.689 114.554 -0.266 0.000 2.922 1057 T HA 0.413 4.762 4.350 -0.001 0.000 0.281 1057 T C 0.037 174.955 174.700 0.364 0.000 1.005 1057 T CA -0.356 61.847 62.100 0.173 0.000 0.982 1057 T CB 0.534 69.577 68.868 0.292 0.000 1.158 1057 T HN 0.638 nan 8.240 nan 0.000 0.566 1058 H N 0.215 119.472 119.070 0.312 0.000 3.216 1058 H HA 0.401 4.956 4.556 -0.001 0.000 0.263 1058 H C -1.427 174.204 175.328 0.504 0.000 1.601 1058 H CA -0.052 56.231 56.048 0.393 0.000 1.509 1058 H CB -0.478 29.474 29.762 0.317 0.000 1.759 1058 H HN 0.573 nan 8.280 nan 0.000 0.533 1059 W N 4.848 126.175 121.300 0.046 0.000 3.624 1059 W HA 0.141 4.801 4.660 -0.001 0.000 0.312 1059 W C -1.002 175.358 176.519 -0.266 0.000 1.203 1059 W CA -1.894 55.457 57.345 0.010 0.000 1.225 1059 W CB -0.023 29.532 29.460 0.158 0.000 1.321 1059 W HN 0.490 nan 8.180 nan 0.000 0.506 1060 W N 3.200 124.108 121.300 -0.653 0.000 2.341 1060 W HA -0.073 4.587 4.660 -0.000 0.000 0.283 1060 W C 2.266 178.093 176.519 -1.154 0.000 1.215 1060 W CA 2.000 58.815 57.345 -0.884 0.000 1.211 1060 W CB -0.294 28.835 29.460 -0.550 0.000 1.131 1060 W HN 0.717 nan 8.180 nan 0.000 0.552 1061 G N -0.808 106.844 108.800 -1.912 0.000 2.442 1061 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.219 1061 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.219 1061 G C 0.959 175.177 174.900 -1.138 0.000 1.141 1061 G CA 1.205 45.060 45.100 -2.075 0.000 0.763 1061 G HN 0.293 nan 8.290 nan 0.000 0.554 1062 Y N -0.099 119.801 120.300 -0.668 0.000 2.301 1062 Y HA 0.104 4.654 4.550 -0.001 0.000 0.295 1062 Y C 2.941 178.418 175.900 -0.705 0.000 1.119 1062 Y CA 0.302 58.207 58.100 -0.325 0.000 1.162 1062 Y CB -0.500 37.856 38.460 -0.173 0.000 1.046 1062 Y HN 0.018 nan 8.280 nan 0.000 0.538 1063 V N 1.876 121.314 119.914 -0.794 0.000 2.490 1063 V HA -0.308 3.812 4.120 -0.001 0.000 0.250 1063 V C 2.380 178.131 176.094 -0.571 0.000 1.061 1063 V CA 2.146 63.777 62.300 -1.115 0.000 1.064 1063 V CB -0.770 30.273 31.823 -1.301 0.000 0.670 1063 V HN 0.455 nan 8.190 nan 0.000 0.461 1064 R N -0.135 120.169 120.500 -0.328 0.000 2.127 1064 R HA -0.216 4.124 4.340 -0.001 0.000 0.238 1064 R C 2.031 178.194 176.300 -0.228 0.000 1.134 1064 R CA 2.043 58.016 56.100 -0.212 0.000 0.975 1064 R CB -0.902 29.185 30.300 -0.355 0.000 0.865 1064 R HN 0.542 nan 8.270 nan 0.000 0.447 1065 H N -0.109 118.924 119.070 -0.062 0.000 2.457 1065 H HA -0.065 4.491 4.556 -0.001 0.000 0.294 1065 H C 1.651 177.174 175.328 0.325 0.000 1.064 1065 H CA 1.199 57.331 56.048 0.142 0.000 1.330 1065 H CB -0.194 29.695 29.762 0.212 0.000 1.395 1065 H HN 0.275 nan 8.280 nan 0.000 0.541 1066 Y N 0.746 121.205 120.300 0.265 0.000 2.224 1066 Y HA -0.117 4.433 4.550 -0.001 0.000 0.289 1066 Y C 2.700 178.608 175.900 0.015 0.000 1.146 1066 Y CA 0.057 58.256 58.100 0.166 0.000 1.182 1066 Y CB -0.958 37.571 38.460 0.115 0.000 0.983 1066 Y HN 0.120 nan 8.280 nan 0.000 0.524 1067 I N -1.366 119.291 120.570 0.145 0.000 2.252 1067 I HA -0.338 3.832 4.170 -0.001 0.000 0.245 1067 I C 2.346 178.438 176.117 -0.042 0.000 1.102 1067 I CA 1.515 62.812 61.300 -0.004 0.000 1.385 1067 I CB -0.651 37.386 38.000 0.063 0.000 1.064 1067 I HN 0.092 nan 8.210 nan 0.000 0.414 1068 Y N 2.206 122.477 120.300 -0.048 0.000 2.151 1068 Y HA -0.335 4.215 4.550 -0.001 0.000 0.284 1068 Y C 2.089 177.960 175.900 -0.047 0.000 1.166 1068 Y CA 1.875 59.957 58.100 -0.029 0.000 1.163 1068 Y CB -0.429 38.057 38.460 0.044 0.000 0.974 1068 Y HN 0.221 nan 8.280 nan 0.000 0.511 1069 D N -0.434 119.900 120.400 -0.109 0.000 2.149 1069 D HA -0.037 4.603 4.640 -0.001 0.000 0.201 1069 D C 2.155 178.259 176.300 -0.327 0.000 0.972 1069 D CA 1.471 55.348 54.000 -0.205 0.000 0.835 1069 D CB -0.397 40.416 40.800 0.023 0.000 0.966 1069 D HN 0.459 nan 8.370 nan 0.000 0.476 1070 A N 0.189 122.677 122.820 -0.552 0.000 1.956 1070 A HA 0.054 4.373 4.320 -0.001 0.000 0.212 1070 A C 1.990 178.986 177.584 -0.980 0.000 1.188 1070 A CA 0.173 51.510 52.037 -1.166 0.000 0.675 1070 A CB -0.477 17.596 19.000 -1.544 0.000 0.845 1070 A HN 0.158 nan 8.150 nan 0.000 0.455 1071 L N 0.574 121.289 121.223 -0.846 0.000 2.079 1071 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 1071 L C -1.053 175.440 176.870 -0.628 0.000 1.081 1071 L CA 1.990 56.273 54.840 -0.929 0.000 0.752 1071 L CB -1.013 40.635 42.059 -0.685 0.000 0.896 1071 L HN 0.160 nan 8.230 nan 0.000 0.433 1072 P HA -0.166 nan 4.420 nan 0.000 0.225 1072 P C 0.779 177.552 177.300 -0.879 0.000 1.148 1072 P CA 1.308 64.061 63.100 -0.578 0.000 0.779 1072 P CB -0.116 31.300 31.700 -0.472 0.000 0.780 1073 Y N -2.545 117.413 120.300 -0.570 0.000 2.544 1073 Y HA 0.073 4.623 4.550 -0.001 0.000 0.286 1073 Y C 1.056 177.030 175.900 0.123 0.000 1.141 1073 Y CA 0.147 58.161 58.100 -0.144 0.000 1.299 1073 Y CB -0.442 38.098 38.460 0.134 0.000 1.030 1073 Y HN -0.153 nan 8.280 nan 0.000 0.543 1074 F N -0.511 119.123 119.950 -0.526 0.000 2.371 1074 F HA 0.273 4.800 4.527 -0.001 0.000 0.329 1074 F C 0.265 175.241 175.800 -1.373 0.000 1.107 1074 F CA -1.787 55.509 58.000 -1.174 0.000 1.137 1074 F CB 0.145 38.103 39.000 -1.737 0.000 1.214 1074 F HN -0.039 nan 8.300 nan 0.000 0.536 1075 F N 0.064 119.254 119.950 -1.267 0.000 2.926 1075 F HA -0.249 4.278 4.527 -0.001 0.000 0.288 1075 F C 1.169 176.695 175.800 -0.458 0.000 0.756 1075 F CA 0.191 57.730 58.000 -0.768 0.000 1.292 1075 F CB -2.286 36.445 39.000 -0.448 0.000 1.482 1075 F HN 0.622 nan 8.300 nan 0.000 0.400 1076 H N -1.067 118.060 119.070 0.096 0.000 2.654 1076 H HA 0.208 4.764 4.556 -0.001 0.000 0.264 1076 H C 0.806 176.284 175.328 0.250 0.000 0.954 1076 H CA 0.386 56.565 56.048 0.220 0.000 1.199 1076 H CB 0.450 30.329 29.762 0.194 0.000 1.446 1076 H HN 0.217 nan 8.280 nan 0.000 0.516 1077 E N 1.689 122.054 120.200 0.275 0.000 2.259 1077 E HA 0.111 4.461 4.350 -0.001 0.000 0.281 1077 E C 0.954 177.637 176.600 0.140 0.000 1.037 1077 E CA -0.296 56.228 56.400 0.206 0.000 0.854 1077 E CB 1.359 31.109 29.700 0.082 0.000 1.051 1077 E HN 0.254 nan 8.360 nan 0.000 0.409 1078 L N 1.320 122.604 121.223 0.102 0.000 3.843 1078 L HA -0.296 4.044 4.340 -0.001 0.000 0.411 1078 L C 0.853 177.659 176.870 -0.106 0.000 1.205 1078 L CA 0.640 55.478 54.840 -0.003 0.000 0.945 1078 L CB -1.670 40.386 42.059 -0.005 0.000 1.929 1078 L HN 0.602 nan 8.230 nan 0.000 0.934 1079 E N -0.766 119.432 120.200 -0.004 0.000 2.371 1079 E HA 0.137 4.487 4.350 -0.001 0.000 0.257 1079 E C 0.622 177.094 176.600 -0.214 0.000 1.134 1079 E CA -0.583 55.797 56.400 -0.035 0.000 0.919 1079 E CB 0.625 30.420 29.700 0.157 0.000 1.025 1079 E HN 0.277 nan 8.360 nan 0.000 0.438 1080 H N -0.141 118.907 119.070 -0.037 0.000 2.563 1080 H HA 0.091 4.647 4.556 -0.001 0.000 0.264 1080 H C 0.159 175.391 175.328 -0.160 0.000 0.957 1080 H CA 0.168 56.161 56.048 -0.092 0.000 1.173 1080 H CB 0.203 29.906 29.762 -0.099 0.000 1.420 1080 H HN 0.446 nan 8.280 nan 0.000 0.551 1081 H N 0.378 119.417 119.070 -0.051 0.000 2.547 1081 H HA 0.045 4.600 4.556 -0.001 0.000 0.362 1081 H C -0.043 175.161 175.328 -0.207 0.000 1.181 1081 H CA -0.073 55.850 56.048 -0.209 0.000 1.376 1081 H CB 1.173 30.608 29.762 -0.546 0.000 1.488 1081 H HN 0.319 nan 8.280 nan 0.000 0.583 1082 H N 2.529 121.559 119.070 -0.067 0.000 2.908 1082 H HA 0.181 4.736 4.556 -0.001 0.000 0.269 1082 H C -0.570 174.773 175.328 0.025 0.000 1.303 1082 H CA -0.239 55.801 56.048 -0.014 0.000 1.341 1082 H CB -0.344 29.426 29.762 0.013 0.000 1.519 1082 H HN 0.561 nan 8.280 nan 0.000 0.505 1083 H N 2.944 122.117 119.070 0.171 0.000 2.679 1083 H HA 0.233 4.788 4.556 -0.001 0.000 0.367 1083 H C -0.633 174.638 175.328 -0.096 0.000 1.162 1083 H CA -1.027 54.933 56.048 -0.147 0.000 1.181 1083 H CB 1.716 31.320 29.762 -0.263 0.000 1.693 1083 H HN 0.682 nan 8.280 nan 0.000 0.538 1084 H N 2.203 121.115 119.070 -0.263 0.000 2.638 1084 H HA 0.229 4.785 4.556 -0.001 0.000 0.317 1084 H C -0.313 174.792 175.328 -0.372 0.000 1.006 1084 H CA -0.811 55.111 56.048 -0.210 0.000 1.222 1084 H CB 0.787 30.487 29.762 -0.104 0.000 1.419 1084 H HN 0.501 nan 8.280 nan 0.000 0.489 1085 H N 0.000 119.114 119.070 0.073 0.000 2.539 1085 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 1085 H CA 0.000 55.956 56.048 -0.153 0.000 1.023 1085 H CB 0.000 29.537 29.762 -0.375 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496